mp-5777: BaTiO3 (orthorhombic, Amm2, 38)

material

BaTiO₃

ID:

mp-5777

DOI:

10.17188/1276610

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

Tags: Barium titanate

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 -3.501 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom < 0.001 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 5.71 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To BaTiO₃
Band Gap 2.373 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 Amm2 [38]
Hall A 2 2
Point Group mm2
Crystal System orthorhombic

Electronic Structure

Topological data for ICSD ID 31155 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.

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:

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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]
Mg (mp-153)	<0 0 1>	<0 1 1>	0.004	131.5
TbScO₃ (mp-31119)	<0 1 0>	<0 1 1>	0.008	131.5
MoS₂ (mp-1434)	<0 0 1>	<0 1 1>	0.013	131.5
WS₂ (mp-224)	<0 0 1>	<0 1 1>	0.013	131.5
BaTiO₃ (mp-5986)	<1 0 1>	<0 0 1>	0.019	23.2
DyScO₃ (mp-31120)	<0 1 0>	<0 1 1>	0.020	131.5
LiF (mp-1138)	<1 1 1>	<0 0 1>	0.023	115.8
InAs (mp-20305)	<1 0 0>	<1 0 0>	0.029	305.9
Mg (mp-153)	<1 0 0>	<1 1 1>	0.029	283.8
ZnTe (mp-2176)	<1 0 0>	<1 0 0>	0.030	305.9
Mg (mp-153)	<1 1 1>	<1 0 0>	0.032	271.9
GdScO₃ (mp-5690)	<1 0 0>	<0 0 1>	0.039	46.3
TbScO₃ (mp-31119)	<1 0 0>	<0 0 1>	0.040	46.3
WSe₂ (mp-1821)	<0 0 1>	<0 0 1>	0.043	115.8
MoSe₂ (mp-1634)	<0 0 1>	<0 0 1>	0.043	115.8
LiAlO₂ (mp-3427)	<0 0 1>	<1 0 0>	0.048	136.0
SrTiO₃ (mp-4651)	<1 0 0>	<0 1 1>	0.069	131.5
GdScO₃ (mp-5690)	<0 1 0>	<0 1 1>	0.071	131.5
CdSe (mp-2691)	<1 0 0>	<1 0 0>	0.071	305.9
TeO₂ (mp-2125)	<0 0 1>	<0 0 1>	0.074	162.1
DyScO₃ (mp-31120)	<1 0 0>	<0 0 1>	0.077	46.3
CdWO₄ (mp-19387)	<0 1 0>	<0 1 1>	0.088	131.5
GaSb (mp-1156)	<1 0 0>	<1 0 0>	0.089	305.9
ZrO₂ (mp-2858)	<0 0 1>	<1 0 0>	0.090	136.0
Ni (mp-23)	<1 0 0>	<1 0 1>	0.113	123.4
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.115	305.9
MoSe₂ (mp-1634)	<1 1 0>	<1 0 0>	0.117	271.9
Te₂Mo (mp-602)	<1 0 1>	<1 1 1>	0.121	331.1
CdWO₄ (mp-19387)	<0 1 1>	<1 0 0>	0.122	204.0
BN (mp-984)	<1 0 0>	<1 0 1>	0.124	287.9
TePb (mp-19717)	<1 0 0>	<1 0 0>	0.124	170.0
InP (mp-20351)	<1 1 1>	<1 0 0>	0.125	305.9
Ga₂O₃ (mp-886)	<1 0 -1>	<0 1 1>	0.129	230.2
NaCl (mp-22862)	<1 1 1>	<1 0 0>	0.129	170.0
SiO₂ (mp-6930)	<1 0 1>	<1 0 1>	0.131	246.8
SiC (mp-11714)	<1 0 1>	<1 0 1>	0.132	287.9
SiC (mp-8062)	<1 0 0>	<1 0 0>	0.136	170.0
LiNbO₃ (mp-3731)	<0 0 1>	<0 1 1>	0.138	263.0
Au (mp-81)	<1 1 0>	<0 1 1>	0.144	98.6
Mg (mp-153)	<1 1 0>	<0 1 1>	0.147	263.0
SiO₂ (mp-6930)	<1 1 1>	<0 0 1>	0.148	208.4
ZnSe (mp-1190)	<1 1 1>	<1 0 0>	0.148	170.0
Ni (mp-23)	<1 1 0>	<1 1 1>	0.151	141.9
InP (mp-20351)	<1 1 0>	<0 1 1>	0.158	98.6
KTaO₃ (mp-3614)	<1 0 0>	<0 1 1>	0.161	32.9
CsI (mp-614603)	<1 1 0>	<0 1 1>	0.161	263.0
Al (mp-134)	<1 0 0>	<0 1 1>	0.165	32.9
ZrO₂ (mp-2858)	<0 1 1>	<0 0 1>	0.165	277.8
MoSe₂ (mp-1634)	<1 0 1>	<0 1 1>	0.167	263.0
GaAs (mp-2534)	<1 1 1>	<1 0 0>	0.172	170.0

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
208	-6	89	0	0	0
-6	161	85	0	0	0
89	85	257	0	0	0
0	0	0	88	0	0
0	0	0	0	108	0
0	0	0	0	0	13

Compliance Tensor Sij (10^-12Pa^-1)
6	1.6	-2.6	0	0	0
1.6	8	-3.2	0	0	0
-2.6	-3.2	5.9	0	0	0
0	0	0	11.4	0	0
0	0	0	0	9.2	0
0	0	0	0	0	78.5

Shear Modulus G_V 72 GPa	Bulk Modulus K_V 107 GPa
Shear Modulus G_R 38 GPa	Bulk Modulus K_R 88 GPa
Shear Modulus G_VRH 55 GPa	Bulk Modulus K_VRH 97 GPa
Elastic Anisotropy 4.70	Poisson's Ratio 0.26

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	1.30243
-2.24411	-3.43676	-0.69252	0.00000
0.00000	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

4.16256 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)
6.20	0.00	0.00
0.00	5.11	0.00
0.00	0.00	6.26

Dielectric Tensor ε_ij (total)
13.29	0.00	0.00
0.00	19.39	0.00
0.00	0.00	6.26

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.86

Polycrystalline dielectric constant ε_poly
(total)

12.98

Refractive Index n

2.42

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
TlGeCl₃ (mp-998744)	0.5096	0.033	3
CsGeI₃ (mp-642690)	0.3845	0.006	3
KNbO₃ (mp-5246)	0.1454	0.000	3
BaTiO₃ (mp-5986)	0.5534	0.003	3
KNbO₃ (mp-4342)	0.4839	0.002	3
Ba₃Nb₂CoO₉ (mp-561599)	0.6239	0.002	4
SrTaNO₂ (mp-754505)	0.5766	0.013	4
SrTa₂Bi₂O₉ (mp-559951)	0.6032	0.011	4
BaNb₂Bi₂O₉ (mp-555867)	0.5414	0.008	4
Ba₂BiRuO₆ (mp-561147)	0.6461	0.019	4
K₂NaNb(OF₂)₂ (mp-684816)	0.6884	0.089	5
KNaMo(OF₂)₂ (mp-975958)	0.6097	0.032	5
K₂NaMo(OF)₃ (mp-706271)	0.6148	0.022	5
Cs₂ZrTlOF₅ (mp-42227)	0.7118	0.017	5
NaLaMgWO₆ (mp-566983)	0.6972	0.027	5

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

Synthesis Descriptions

10.1007/s003390201428

Compositionally graded (Ba1-xSrx)TiO3 (BST) (x:0.00.25) thin films were grown on Pt(111)/TiO2/SiO2/Si(100) substrates using layer-by-layer pulsed laser deposition in the temperature range 550650 [...]

10.1007/s10854-012-0774-x

Lead-free positive temperature coefficient of resistivity (PTCR) ceramics of 99mol%BaTiO31mol%(Bi1/2Na1/2)TiO3 (BBNT1) and 90mol%BaTiO310mol%(Bi1/2Na1/2)TiO3 (BBNT10) were prepared by the conven [...]

Explore more synthesis descriptions for materials of composition BaTiO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: Ba_sv Ti_pv O	Final Energy/Atom -8.0112 eV
Corrected Energy -42.1172 eV How do we arrive at this value? Uncorrected energy = -40.0562 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -42.1172 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

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ICSD IDs

31155
237106
73639
73640
73641
237109
186460
73638
73637

Submitted by

Materials Project

User remarks:

Barium titanate

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

BaTiO3

ID:

mp-5777

DOI:

10.17188/1276610

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

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

Synthesis Descriptions

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:

BaTiO₃

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)