material

CaTiO3

ID:

mp-754701

DOI:

10.17188/1289526


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
Non-magnetic
Formation Energy / Atom
-3.545 eV

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

Energy Above Hull / Atom
0.029 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
3.61 g/cm3

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

Decomposes To
CaTiO3
Band Gap
3.571 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 345.9
Ge (mp-32) <1 1 1> <0 0 1> 0.003 172.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 296.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 296.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 296.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.004 222.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.006 162.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.007 162.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.013 243.1
C (mp-66) <1 1 0> <1 0 0> 0.014 162.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.015 162.1
SiC (mp-7631) <1 1 0> <1 0 0> 0.015 81.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.015 140.4
SiC (mp-7631) <1 0 1> <1 1 1> 0.015 142.5
BN (mp-984) <1 0 1> <0 0 1> 0.019 222.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.028 321.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 172.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.031 172.9
Cu (mp-30) <1 1 1> <0 0 1> 0.032 296.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.033 24.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.039 162.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.039 24.7
C (mp-66) <1 0 0> <1 0 1> 0.040 254.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.042 74.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.053 98.8
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.059 254.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.062 172.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.069 271.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.074 162.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.074 254.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.079 271.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.097 162.1
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.098 254.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.100 222.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.102 162.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.102 321.2
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.107 254.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.111 321.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.118 321.2
Al (mp-134) <1 1 0> <0 0 1> 0.118 370.6
Mg (mp-153) <0 0 1> <0 0 1> 0.122 222.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.133 140.4
C (mp-48) <0 0 1> <0 0 1> 0.135 98.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.143 162.1
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.144 254.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.150 370.6
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.170 243.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.172 172.9
GaN (mp-804) <0 0 1> <0 0 1> 0.180 172.9
AlN (mp-661) <1 1 1> <1 0 1> 0.183 84.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 119 74 7 -22 0
119 253 74 -7 22 0
74 74 197 0 -0 0
7 -7 0 54 0 22
-22 22 -0 0 54 7
0 0 0 22 7 67
Compliance Tensor Sij (10-12Pa-1)
6 -2.8 -1.2 -1.2 3.6 0
-2.8 6 -1.2 1.2 -3.6 0
-1.2 -1.2 6 0 0 0
-1.2 1.2 0 21.9 0 -7.2
3.6 -3.6 0 0 21.9 -2.4
0 0 0 -7.2 -2.4 17.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ti_pv O
Final Energy/Atom
-8.0639 eV
Corrected Energy
-84.8526 eV
-84.8526 eV = -80.6388 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)