Final Magnetic Moment0.023 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.009 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 eVThe 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. |
Density7.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Ge + Ge |
Band Gap0.000 eVIn 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. |
Hermann MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.002 | 315.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.007 | 136.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.009 | 175.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.012 | 280.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.017 | 175.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.021 | 210.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.023 | 273.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.028 | 35.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.028 | 175.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.037 | 271.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.045 | 321.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.054 | 136.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.059 | 350.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.059 | 91.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.067 | 315.2 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.067 | 271.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.071 | 175.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.072 | 292.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.088 | 175.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.089 | 35.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.090 | 136.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.095 | 330.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.104 | 136.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.113 | 35.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.119 | 165.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.136 | 175.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.138 | 146.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.147 | 124.1 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 1> | 0.152 | 108.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.153 | 330.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.154 | 175.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.156 | 182.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.158 | 146.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.162 | 87.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.164 | 292.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.170 | 315.2 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.177 | 233.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.187 | 140.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.195 | 146.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.220 | 315.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.226 | 315.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.234 | 245.2 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.234 | 124.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.235 | 124.1 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.237 | 124.1 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.238 | 271.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.252 | 273.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.269 | 124.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.275 | 87.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.277 | 315.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
263 | 58 | 58 | 0 | 0 | 0 |
58 | 259 | 35 | 0 | 0 | 0 |
58 | 35 | 259 | 0 | 0 | 0 |
0 | 0 | 0 | 87 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 4.1 | -0.4 | 0 | 0 | 0 |
-0.8 | -0.4 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 19.2 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV80 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2281 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2860 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2686 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.2945 | 0.048 | 3 |
Zr4CuP (mp-581733) | 0.1557 | 0.063 | 3 |
MnGe2 (mp-1094140) | 0.1318 | 0.039 | 2 |
VSb2 (mp-2851) | 0.0641 | 0.032 | 2 |
In2Ag (mp-19974) | 0.0678 | 0.002 | 2 |
FeGe2 (mp-21117) | 0.0261 | 0.039 | 2 |
Zr2Ga (mp-569833) | 0.1345 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ge_d |
Final Energy/Atom-5.9100 eV |
Corrected Energy-35.4599 eV
Uncorrected energy = -35.4599 eV
Corrected energy = -35.4599 eV
|
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)