material

TiFe2Ge

ID:

mp-866375

DOI:

10.17188/1311558


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
-0.473 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
7.95 g/cm3

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

Decomposes To
Stable
Band Gap
0.001 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 58.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 58.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 232.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.010 268.2
Si (mp-149) <1 0 0> <1 0 0> 0.014 268.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.017 67.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.017 94.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.025 33.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.025 47.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.028 94.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.029 268.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.039 134.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.039 167.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.055 174.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.066 167.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.074 142.2
C (mp-66) <1 0 0> <1 0 0> 0.077 167.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.080 284.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.081 234.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.083 94.8
Ge (mp-32) <1 0 0> <1 0 0> 0.083 33.5
Ge (mp-32) <1 1 0> <1 1 0> 0.083 47.4
Ge (mp-32) <1 1 1> <1 1 1> 0.083 58.1
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.124 167.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.145 142.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.153 268.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.171 301.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.172 94.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.180 33.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.180 47.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.180 58.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.197 301.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.201 301.7
GaSe (mp-1943) <0 0 1> <1 1 0> 0.201 189.6
AlN (mp-661) <0 0 1> <1 1 0> 0.202 237.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.228 268.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.235 189.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.235 232.2
Mg (mp-153) <1 1 1> <1 0 0> 0.239 268.2
WS2 (mp-224) <1 1 0> <1 1 1> 0.249 232.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.251 301.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.258 33.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.258 47.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.258 335.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.258 58.1
C (mp-66) <1 1 0> <1 1 0> 0.265 142.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.273 189.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.274 232.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.276 234.6
BN (mp-984) <1 1 1> <1 1 0> 0.285 237.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
383 130 130 0 0 0
130 383 130 0 0 0
130 130 383 0 0 0
0 0 0 127 0 0
0 0 0 0 127 0
0 0 0 0 0 127
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.8 -0.8 0 0 0
-0.8 3.2 -0.8 0 0 0
-0.8 -0.8 3.2 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
127 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Fe_pv Ge_d
Final Energy/Atom
-7.8337 eV
Corrected Energy
-31.3347 eV
-31.3347 eV = -31.3347 eV (uncorrected energy)

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)