mp-3666: LiTaO3 (trigonal, R3c, 161)

material

LiTaO₃

ID:

mp-3666

DOI:

10.17188/1207210

Electronic Structure
Phonon Dispersion
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Lithium tantalate Lithium tantalate(V) High pressure experimental phase

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -3.136 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 7.18 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 3.775 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin R3c [161]
Hall R 3 2"c
Point Group 3m
Crystal System trigonal

Electronic Structure

Topological data for ICSD ID 9537 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States

Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
InSb (mp-20012)	<1 1 1>	<0 0 1>	0.002	305.4
MgO (mp-1265)	<1 1 1>	<0 0 1>	0.002	94.0
CdWO₄ (mp-19387)	<1 0 0>	<0 0 1>	0.002	94.0
GaSe (mp-1943)	<0 0 1>	<0 0 1>	0.002	164.4
CdTe (mp-406)	<1 1 1>	<0 0 1>	0.004	305.4
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	0.006	305.4
KCl (mp-23193)	<1 1 1>	<0 0 1>	0.012	70.5
LiNbO₃ (mp-3731)	<0 0 1>	<0 0 1>	0.015	23.5
C (mp-48)	<0 0 1>	<0 0 1>	0.018	164.4
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	0.019	281.9
YAlO₃ (mp-3792)	<0 0 1>	<0 0 1>	0.021	141.0
SiC (mp-11714)	<1 0 1>	<1 0 0>	0.023	290.3
BN (mp-984)	<0 0 1>	<0 0 1>	0.033	70.5
MgF₂ (mp-1249)	<1 1 0>	<0 0 1>	0.044	305.4
ZrO₂ (mp-2858)	<0 1 1>	<0 0 1>	0.046	117.5
CdS (mp-672)	<1 0 1>	<1 0 1>	0.047	228.9
WSe₂ (mp-1821)	<1 0 0>	<1 1 0>	0.051	251.4
MgF₂ (mp-1249)	<1 1 1>	<0 0 1>	0.068	211.4
LiGaO₂ (mp-5854)	<1 1 1>	<0 0 1>	0.070	281.9
Mg (mp-153)	<0 0 1>	<0 0 1>	0.095	164.4
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	0.097	211.4
Te₂W (mp-22693)	<0 1 0>	<1 0 0>	0.101	217.8
MgO (mp-1265)	<1 0 0>	<0 0 1>	0.102	375.9
GaN (mp-804)	<0 0 1>	<0 0 1>	0.103	281.9
ZrO₂ (mp-2858)	<1 0 0>	<0 0 1>	0.108	141.0
SrTiO₃ (mp-4651)	<1 0 0>	<0 0 1>	0.108	352.4
GaN (mp-804)	<1 0 1>	<0 0 1>	0.110	328.9
GaN (mp-804)	<1 0 0>	<1 0 1>	0.114	152.6
NdGaO₃ (mp-3196)	<1 0 0>	<0 0 1>	0.121	305.4
TiO₂ (mp-390)	<0 0 1>	<0 0 1>	0.132	258.4
Ni (mp-23)	<1 1 1>	<0 0 1>	0.136	281.9
Te₂Mo (mp-602)	<1 0 1>	<0 0 1>	0.137	281.9
TiO₂ (mp-390)	<1 0 0>	<1 1 1>	0.151	255.8
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.162	164.4
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.163	164.4
BaF₂ (mp-1029)	<1 1 0>	<0 0 1>	0.164	281.9
LiNbO₃ (mp-3731)	<1 0 1>	<1 0 1>	0.168	76.3
SiC (mp-7631)	<0 0 1>	<0 0 1>	0.171	211.4
TiO₂ (mp-390)	<1 0 1>	<0 0 1>	0.173	281.9
SiC (mp-11714)	<0 0 1>	<0 0 1>	0.181	211.4
TiO₂ (mp-2657)	<1 0 1>	<0 0 1>	0.183	305.4
LiNbO₃ (mp-3731)	<1 1 1>	<1 1 1>	0.186	127.9
LiNbO₃ (mp-3731)	<1 1 0>	<1 1 0>	0.197	125.7
LiNbO₃ (mp-3731)	<1 0 0>	<1 0 0>	0.197	72.6
AlN (mp-661)	<0 0 1>	<0 0 1>	0.198	164.4
LiAlO₂ (mp-3427)	<0 0 1>	<0 0 1>	0.200	187.9
Cu (mp-30)	<1 1 0>	<0 0 1>	0.233	94.0
Fe₂O₃ (mp-24972)	<1 0 0>	<1 0 0>	0.233	72.6
Fe₂O₃ (mp-24972)	<1 1 0>	<1 1 0>	0.234	125.7
LiAlO₂ (mp-3427)	<1 0 0>	<0 0 1>	0.235	234.9

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
223	51	78	-6	0	0
51	223	78	6	0	0
78	78	257	0	0	0
-6	6	0	83	0	0
0	0	0	0	83	-6
0	0	0	0	-6	86

Compliance Tensor Sij (10^-12Pa^-1)
5.1	-0.7	-1.3	0.4	-0.0	0.0
-0.7	5.1	-1.3	-0.4	0.0	0.0
-1.3	-1.3	4.7	-0.0	0.0	-0.0
0.4	-0.4	-0.0	12.1	0.0	0.0
-0.0	0.0	0.0	0.0	12.1	0.8
0.0	0.0	-0.0	0.0	0.8	11.7

Shear Modulus G_V 83 GPa	Bulk Modulus K_V 124 GPa
Shear Modulus G_R 83 GPa	Bulk Modulus K_R 122 GPa
Shear Modulus G_VRH 83 GPa	Bulk Modulus K_VRH 123 GPa
Elastic Anisotropy 0.05	Poisson's Ratio 0.22

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	3.11069	-2.19631
-2.19631	2.19631	0.00000	3.11069	0.00000	0.00000
0.20901	0.20901	2.10015	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

4.39590 C/m²

Crystallographic Direction v_max
0.00000
1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
5.04	-0.00	-0.00
-0.00	5.04	-0.00
-0.00	-0.00	5.11

Dielectric Tensor ε_ij (total)
43.66	-0.00	-0.00
-0.00	43.66	0.00
-0.00	0.00	37.26

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.06

Polycrystalline dielectric constant ε_poly
(total)

41.52

Refractive Index n

2.25

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
MnSnO₃ (mp-691106)	0.1786	0.022	3
ZrMnO₃ (mp-779948)	0.2215	0.021	3
ZnGeO₃ (mp-1020631)	0.2485	0.107	3
ZnSnO₃ (mp-13334)	0.2570	0.041	3
NiPbO₃ (mp-1078668)	0.2522	0.000	3
Li₃MnNb₄O₁₂ (mp-782651)	0.1954	0.185	4
Li₃Nb₄ZnO₁₂ (mp-756376)	0.2580	0.038	4
Li₄Nb₃TeO₁₂ (mp-755915)	0.2318	0.040	4
Li₁₃Nb₁₄ZnO₄₂ (mp-768142)	0.2410	0.008	4
Mn₂FeWO₆ (mp-1078277)	0.2439	0.115	4
Te₂Ir (mp-569322)	0.4073	0.012	2
Mn₂O₃ (mp-565203)	0.4409	0.000	2
Mn₂O₃ (mp-542877)	0.4288	0.007	2
Mn₂O₃ (mp-562091)	0.4344	0.007	2
Cu₂O₃ (mp-771359)	0.4032	0.000	2
Li₄Fe₂TeWO₁₂ (mp-768021)	0.2857	0.083	5
Li₄Cr₂TeWO₁₂ (mp-775566)	0.3637	0.081	5
Li₄Mn₂TeWO₁₂ (mp-768044)	0.3428	0.054	5
Li₄TiMn(WO₆)₂ (mp-770980)	0.4943	0.031	5
Li₄V₂CrTeO₁₂ (mp-775632)	0.5038	0.181	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Li_sv Ta_pv O	Final Energy/Atom -8.4371 eV
Corrected Energy -88.4929 eV How do we arrive at this value? Uncorrected energy = -84.3709 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -88.4929 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

239373
239376
239379
239375
239374
239377
239372
239378
164259
9537
84579
84226
9540
108874

Submitted by

Materials Project

User remarks:

Lithium tantalate(V)
High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

LiTaO3

ID:

mp-3666

DOI:

10.17188/1207210

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

Vibrational Properties

Phonon dispersion

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (oxide)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

LiTaO₃

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)