material

CaTiO3

ID:

mp-4019

DOI:

10.17188/1207766


Tags: Calcium titanate Calcium titanate - Pbnm Perovskite

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
Unknown
Formation Energy / Atom
-3.573 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
3.94 g/cm3

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

Decomposes To
Stable
Band Gap
2.324 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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.

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]
Cu (mp-30) <1 1 0> <0 1 0> 0.013 166.4
InSb (mp-20012) <1 1 0> <0 1 0> 0.020 124.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.026 327.6
CdTe (mp-406) <1 1 0> <0 1 0> 0.027 124.8
SiC (mp-7631) <1 0 1> <1 1 0> 0.032 237.5
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.036 153.5
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.041 166.4
Ni (mp-23) <1 1 0> <0 1 0> 0.045 332.9
BN (mp-984) <1 1 0> <0 1 0> 0.047 166.4
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.048 265.7
CdS (mp-672) <1 0 0> <1 0 1> 0.054 259.0
Cu (mp-30) <1 0 0> <1 1 0> 0.063 118.8
AlN (mp-661) <0 0 1> <0 1 1> 0.065 51.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.069 124.8
InSb (mp-20012) <1 1 1> <0 1 1> 0.075 153.5
Si (mp-149) <1 1 1> <0 1 0> 0.082 208.0
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.084 124.8
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.085 208.0
CdTe (mp-406) <1 1 1> <0 1 1> 0.090 153.5
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.096 51.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.104 89.3
PbSe (mp-2201) <1 1 0> <0 1 0> 0.112 166.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.114 268.0
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.114 148.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.115 29.8
Si (mp-149) <1 0 0> <0 0 1> 0.118 29.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.122 83.2
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.123 249.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.123 327.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.133 148.9
GaN (mp-804) <0 0 1> <0 0 1> 0.135 89.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.135 148.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.142 297.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.146 124.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.151 148.9
GaP (mp-2490) <1 1 1> <0 1 0> 0.151 208.0
GaSb (mp-1156) <1 1 0> <0 1 0> 0.158 166.4
Ge (mp-32) <1 0 0> <0 0 1> 0.160 268.0
C (mp-48) <0 0 1> <0 0 1> 0.170 208.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.176 237.5
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.185 119.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.187 296.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.196 41.6
C (mp-48) <1 0 0> <1 1 1> 0.197 132.9
CdSe (mp-2691) <1 1 0> <0 1 0> 0.201 166.4
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.202 255.8
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.204 166.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.204 327.6
GaN (mp-804) <1 0 0> <0 0 1> 0.204 268.0
Si (mp-149) <1 1 0> <0 1 0> 0.207 41.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
298 102 120 0 0 0
102 313 101 0 0 0
120 101 291 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
4.2 -0.9 -1.4 0 0 0
-0.9 3.8 -0.9 0 0 0
-1.4 -0.9 4.3 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 8.9
Shear Modulus GV
102 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv Ti_pv
Final Energy/Atom
-8.0928 eV
Corrected Energy
-340.5664 eV
-340.5664 eV = -323.7115 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167809
  • 96258
  • 37263
  • 150420
  • 167888
  • 93082
  • 97828
  • 180956
  • 165801
  • 174127
  • 16688
  • 82487
  • 162918
  • 157115
  • 50364
  • 162917
  • 38212
  • 62149
  • 163528
  • 163662
  • 163663
  • 51024
  • 153172
  • 162916
  • 162908
  • 162909
  • 162910
  • 162911
  • 162912
  • 162913
  • 162914
  • 162915
  • 74212
  • 74213
  • 74214
  • 74215
  • 74216
  • 71915
  • 71916
  • 85101
  • 94568

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)