Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density8.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoGe |
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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.000 | 334.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.000 | 149.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.000 | 193.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.001 | 43.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.001 | 60.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.003 | 193.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.003 | 172.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.003 | 243.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.005 | 243.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.007 | 91.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.010 | 236.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.011 | 193.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.013 | 261.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.017 | 86.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.017 | 37.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.018 | 21.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.019 | 261.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.026 | 334.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.027 | 91.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.028 | 111.9 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.056 | 243.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.059 | 129.2 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.060 | 261.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 0.069 | 261.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.072 | 86.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.075 | 91.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.075 | 111.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.079 | 37.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.080 | 149.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.091 | 334.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.108 | 274.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.117 | 186.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.118 | 193.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.120 | 91.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.125 | 243.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.132 | 243.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.133 | 43.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.137 | 186.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.138 | 193.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.144 | 261.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.145 | 60.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.154 | 107.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.155 | 323.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.163 | 111.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.164 | 121.8 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.167 | 261.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.170 | 37.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.179 | 91.3 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.187 | 150.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.187 | 107.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
243 | 114 | 114 | 0 | 0 | 0 |
114 | 243 | 114 | 0 | 0 | 0 |
114 | 114 | 243 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.9 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV77 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR157 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeGe (mp-21255) | 0.0564 | 0.056 | 2 |
CrGe (mp-20861) | 0.1269 | 0.130 | 2 |
GaPt (mp-1025551) | 0.1121 | 0.000 | 2 |
MnGe (mp-1078464) | 0.0742 | 0.123 | 2 |
FeSi (mp-871) | 0.0221 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Ge_d |
Final Energy/Atom-6.0773 eV |
Corrected Energy-48.6186 eV
-48.6186 eV = -48.6186 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)