material

TiGeO3

ID:

mp-780260

DOI:

10.17188/1306940


Material Details

Final Magnetic Moment
-0.001 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 + Ge + TiO2
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

Band Structure

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

sign indicates spin ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3Co3(SbO8)2 (mp-863857) 0.4928 0.083 4
Ta2CrNO5 (mp-849504) 0.4789 0.062 4
Ta2CrNO5 (mp-779348) 0.5097 0.068 4
LiV3(OF3)2 (mp-868491) 0.4932 0.046 4
LiV2OF5 (mp-765780) 0.4944 0.031 4
SnO2 (mvc-15363) 0.4500 0.069 2
MnO2 (mvc-12022) 0.4434 0.000 2
VO2 (mp-1021522) 0.4520 0.033 2
MnO2 (mp-19395) 0.4447 0.000 2
Sn5O6 (mp-978114) 0.4042 0.000 2
HfSnO3 (mp-776083) 0.3598 0.069 3
TiSnO3 (mp-754246) 0.2723 0.000 3
CoOF (mp-778833) 0.4345 0.128 3
Co3OF5 (mp-780865) 0.4493 0.043 3
Fe3(O2F)2 (mp-780093) 0.4509 0.194 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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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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)