Final Magnetic Moment6.442 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-0.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density8.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3Ge |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 68.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.000 | 22.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.000 | 68.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.001 | 238.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.004 | 68.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.006 | 195.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 274.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 274.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.014 | 86.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.015 | 126.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.016 | 337.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.016 | 274.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.016 | 337.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.019 | 150.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.028 | 297.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.038 | 297.0 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.039 | 175.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.040 | 65.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.042 | 274.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.042 | 159.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.043 | 205.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.043 | 303.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.046 | 251.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.049 | 300.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.055 | 22.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.063 | 43.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.064 | 86.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.068 | 112.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.075 | 281.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.075 | 262.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.082 | 108.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.088 | 91.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.090 | 260.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.092 | 151.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.096 | 281.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.099 | 337.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.101 | 159.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.106 | 151.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.108 | 195.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.123 | 216.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.124 | 216.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.138 | 274.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.142 | 281.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.148 | 205.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.151 | 91.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.164 | 159.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.168 | 281.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.168 | 157.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.173 | 151.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.173 | 159.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
284 | 140 | 94 | 0 | 0 | 0 |
140 | 284 | 94 | 0 | 0 | 0 |
94 | 94 | 296 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -2.1 | -0.9 | 0 | 0 | 0 |
-2.1 | 4.8 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 19.5 | 0 | 0 |
0 | 0 | 0 | 0 | 19.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.9 |
Shear Modulus GV71 GPa |
Bulk Modulus KV169 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH169 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2376 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.0975 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3265 | 0.193 | 4 |
MnTl3 (mp-975059) | 0.0391 | 0.389 | 2 |
NaMg3 (mp-974313) | 0.0316 | 0.115 | 2 |
ZnPb3 (mp-971901) | 0.0376 | 0.112 | 2 |
Fe3Ge (mp-21078) | 0.0116 | 0.009 | 2 |
MgAl3 (mp-1039119) | 0.0136 | 0.034 | 2 |
Pr (mp-1059256) | 0.1177 | 0.029 | 1 |
Os (mp-49) | 0.1233 | 0.000 | 1 |
Fe (mp-136) | 0.1227 | 0.097 | 1 |
Ca (mp-1064227) | 0.1051 | 0.001 | 1 |
Sc (mp-1057622) | 0.1233 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ge_d |
Final Energy/Atom-7.6036 eV |
Corrected Energy-60.8291 eV
-60.8291 eV = -60.8291 eV (uncorrected energy)
|
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)