material

TiGeO3

ID:

mp-780260

DOI:

10.17188/1306940


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
-2.698 eV

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

Energy Above Hull / Atom
0.041 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
3.93 g/cm3

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

Decomposes To
GeO2 + TiO2 + Ge
Band Gap
1.135 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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.002 66.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 88.2
C (mp-66) <1 0 0> <0 0 1> 0.003 242.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 22.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 198.4
C (mp-66) <1 1 1> <0 0 1> 0.008 22.0
CdS (mp-672) <0 0 1> <0 0 1> 0.009 198.4
BN (mp-984) <1 0 1> <0 0 1> 0.012 242.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.020 195.4
AlN (mp-661) <0 0 1> <0 0 1> 0.021 264.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.022 154.3
Si (mp-149) <1 1 1> <0 0 1> 0.025 154.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.026 198.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.028 293.1
BN (mp-984) <0 0 1> <0 0 1> 0.031 22.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.032 293.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 66.1
Mg (mp-153) <1 1 0> <1 0 0> 0.035 293.1
AlN (mp-661) <1 1 0> <1 0 0> 0.039 293.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.043 154.3
BN (mp-984) <1 0 0> <0 0 1> 0.046 154.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.048 22.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.049 264.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.052 352.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.055 286.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.057 352.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.059 66.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.060 286.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.072 97.7
AlN (mp-661) <1 0 1> <0 0 1> 0.073 374.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.073 195.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.083 66.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.087 293.1
GaN (mp-804) <1 1 0> <1 0 0> 0.087 293.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.097 198.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.101 286.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.101 374.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.105 66.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.105 154.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.106 66.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.110 88.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.116 352.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.118 66.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.128 286.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.132 195.4
C (mp-48) <0 0 1> <0 0 1> 0.136 198.4
Cu (mp-30) <1 1 0> <1 0 1> 0.145 200.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.145 264.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.146 88.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 50 3 0 -1 0
50 169 3 -0 1 0
3 3 6 0 0 0
0 -0 0 1 0 1
-1 1 0 0 1 0
0 0 0 1 0 60
Compliance Tensor Sij (10-12Pa-1)
6.6 -2 -1.9 -2.7 8.2 0
-2 6.6 -1.9 2.7 -8.2 0
-1.9 -1.9 157.7 0 0 0
-2.7 2.7 0 794.8 0 -16.5
8.2 -8.2 0 0 794.8 -5.3
0 0 0 -16.5 -5.3 17.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
60.71
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ge_d O
Final Energy/Atom
-7.7421 eV
Corrected Energy
-81.6347 eV
-81.6347 eV = -77.4210 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)