Final Magnetic Moment1.994 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-0.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density11.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 319.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.001 | 35.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.001 | 50.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.001 | 61.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.002 | 61.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.006 | 284.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.009 | 61.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.010 | 61.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.010 | 248.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.014 | 61.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.018 | 319.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.023 | 150.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.023 | 184.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.044 | 319.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.052 | 177.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.056 | 177.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.068 | 251.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.075 | 177.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.097 | 177.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.099 | 301.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.108 | 248.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.114 | 200.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.116 | 251.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.117 | 213.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.117 | 319.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.119 | 61.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.121 | 184.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.124 | 200.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.134 | 319.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.154 | 200.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.174 | 184.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.176 | 184.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.190 | 142.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.192 | 35.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.203 | 301.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.206 | 50.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.209 | 184.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.210 | 213.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.211 | 61.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.232 | 150.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.234 | 307.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.238 | 284.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.274 | 248.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.300 | 301.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.301 | 284.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.317 | 284.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.323 | 150.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.331 | 301.4 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.340 | 150.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.346 | 71.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 167 | 167 | 0 | 0 | 0 |
167 | 272 | 167 | 0 | 0 | 0 |
167 | 167 | 272 | 0 | 0 | 0 |
0 | 0 | 0 | 119 | 0 | 0 |
0 | 0 | 0 | 0 | 119 | 0 |
0 | 0 | 0 | 0 | 0 | 119 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 6.9 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 8.4 | 0 | 0 |
0 | 0 | 0 | 0 | 8.4 | 0 |
0 | 0 | 0 | 0 | 0 | 8.4 |
Shear Modulus GV92 GPa |
Bulk Modulus KV202 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR202 GPa |
Shear Modulus GVRH86 GPa |
Bulk Modulus KVRH202 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErInAg2 (mp-30340) | 0.0000 | 0.000 | 3 |
Li2GaIr (mp-31441) | 0.0000 | 0.000 | 3 |
AlVFe2 (mp-5778) | 0.0000 | 0.000 | 3 |
NbCo2Sn (mp-4583) | 0.0000 | 0.119 | 3 |
LiIn2Ir (mp-31208) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
LaMg3 (mp-2306) | 0.0000 | 0.063 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
Li3Hg (mp-1646) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ga_d Co |
Final Energy/Atom-7.6357 eV |
Corrected Energy-30.5428 eV
Uncorrected energy = -30.5428 eV
Corrected energy = -30.5428 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)