material

CaTiO3
ID:

mp-5827
DOI:

10.17188/1272675

Tags: Perovskite Calcium titanate - idealized Calcium titanate Calcium titanate - HT

Material Details

Final Magnetic Moment
0.000 μB

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
-3.502 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.064 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
3.84 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CaTiO3
Band Gap
1.891 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 31865 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:
  • Cu
  • Ag
  • Mo
  • Fe

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.

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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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.002 183.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 42.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 30.3
Mg (mp-153) <1 0 0> <1 1 0> 0.015 149.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.016 136.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.019 128.4
Mg (mp-153) <0 0 1> <1 1 1> 0.019 26.2
InP (mp-20351) <1 1 1> <1 1 1> 0.021 183.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.024 235.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.024 192.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.024 42.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.025 30.3
Ni (mp-23) <1 1 0> <1 1 0> 0.025 192.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.026 78.6
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.027 299.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.028 235.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.032 42.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.033 235.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.047 192.5
LaF3 (mp-905) <0 0 1> <1 1 1> 0.051 183.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.053 332.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.056 320.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.058 166.4
BN (mp-984) <0 0 1> <1 1 1> 0.062 104.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.066 235.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.067 26.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.068 26.2
WS2 (mp-224) <1 0 1> <1 1 0> 0.076 278.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.077 151.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.078 64.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.078 226.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.084 75.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.088 52.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.093 256.7
Si (mp-149) <1 1 0> <1 1 0> 0.102 42.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.103 75.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.104 60.5
Si (mp-149) <1 0 0> <1 0 0> 0.105 30.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.110 42.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.112 317.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.113 30.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.122 183.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.126 287.4
C (mp-48) <1 0 0> <1 1 0> 0.130 171.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.132 287.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.143 136.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.147 171.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.161 75.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.165 242.0
Mg (mp-153) <1 1 1> <1 1 1> 0.174 209.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
334 95 95 0 0 0
95 334 95 0 0 0
95 95 334 0 0 0
0 0 0 95 0 0
0 0 0 0 95 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -0.8 -0.0 0.0 -0.0
-0.8 3.4 -0.8 -0.0 -0.0 0.0
-0.8 -0.8 3.4 0.0 -0.0 -0.0
-0.0 -0.0 0.0 10.5 -0.0 0.0
0.0 -0.0 -0.0 -0.0 10.5 0.0
-0.0 0.0 -0.0 0.0 0.0 10.5
Shear Modulus GV
105 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaPuO3 (mp-7143) 0.0000 0.025 3
KMgF3 (mp-3448) 0.0000 0.000 3
BaZrO3 (mp-3834) 0.0000 0.000 3
SrTiO3 (mp-5229) 0.0000 0.001 3
RbFeF3 (mp-614034) 0.0000 0.432 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Ba3Sb2 (mp-1013582) 0.0000 0.409 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ba3P2 (mp-1013551) 0.0000 0.446 2
Sr3Bi2 (mp-1013587) 0.0000 0.373 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10854-009-9967-3
(1x)K0.5Na0.5NbO3x(0.80LiSbO30.20CaTiO3) (KNN-LS-CT-x) ceramics were prepared by a conventional ceramic sintering technique using analytical-grade metal oxides and carbonate powders: Na2CO3 (99%), [...]
10.1007/s10854-015-3365-9
In this experiment, the Ca(Mg1/3Ta2/3)O3 (CMT) and CaTiO3 (CT) precursor solutions were prepared by a Pechini method with the mixing of each metal citrate. The citrate solutions were made using high-p [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaTiO3.

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: Ca_sv Ti_pv O
Final Energy/Atom
-8.0284 eV
Corrected Energy
-42.2031 eV
Uncorrected energy = -40.1421 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -42.2031 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 187293
  • 77060
  • 153173
  • 165076
  • 162924
  • 162926
  • 187294
  • 31865
  • 162925
  • 162923
  • 153174
  • 31864
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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)