material

TiGe2

ID:

mp-567889

DOI:

10.17188/1274109


Tags: Titanium germanide (1/2)

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
-0.413 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
6.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fddd [70]
Hall
F 2 2 1d
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]
Ag (mp-124) <1 1 1> <0 1 0> 0.006 89.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.009 352.9
SiC (mp-7631) <1 0 0> <0 1 1> 0.020 188.8
GaN (mp-804) <1 0 0> <0 1 1> 0.033 251.7
C (mp-66) <1 0 0> <0 0 1> 0.037 308.8
Te2Mo (mp-602) <1 1 0> <0 1 1> 0.047 188.8
Au (mp-81) <1 1 1> <0 1 0> 0.047 89.7
Mg (mp-153) <1 0 0> <0 1 1> 0.055 251.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.070 132.3
Mg (mp-153) <1 0 1> <0 1 1> 0.079 188.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.084 220.5
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.084 88.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.091 153.2
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.096 314.6
Mg (mp-153) <0 0 1> <0 1 0> 0.098 269.2
GaN (mp-804) <1 0 1> <0 1 1> 0.103 188.8
LiF (mp-1138) <1 0 0> <0 1 1> 0.106 251.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.107 132.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.109 132.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.112 44.1
C (mp-66) <1 1 1> <0 0 1> 0.117 44.1
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.118 251.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.129 306.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.135 308.8
Si (mp-149) <1 1 1> <0 0 1> 0.139 308.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.145 352.9
BN (mp-984) <0 0 1> <0 0 1> 0.145 44.1
BN (mp-984) <1 1 0> <0 0 1> 0.147 132.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.148 132.3
TiO2 (mp-390) <1 1 0> <0 1 1> 0.151 314.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.168 44.1
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.168 198.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.170 76.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.172 264.7
C (mp-48) <1 0 1> <1 1 1> 0.173 99.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.177 76.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.183 76.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.183 132.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.194 269.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.196 269.2
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.198 188.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.198 76.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.199 306.3
BN (mp-984) <1 0 1> <0 0 1> 0.204 264.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.214 132.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.215 308.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.217 89.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.220 76.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.233 220.5
AlN (mp-661) <1 0 0> <0 1 1> 0.240 62.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 33 26 0 0 0
33 310 78 0 0 0
26 78 216 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.4 -0.4 0 0 0
-0.4 3.6 -1.2 0 0 0
-0.4 -1.2 5.1 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.2 0
0 0 0 0 0 17.2
Shear Modulus GV
86 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Ge_d
Final Energy/Atom
-6.1278 eV
Corrected Energy
-36.7668 eV
-36.7668 eV = -36.7668 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638053

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)