Final Magnetic Moment0.003 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-0.780 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. |
Density10.01 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 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.000 | 193.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.001 | 205.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.002 | 193.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.004 | 241.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.004 | 241.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.005 | 193.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.007 | 205.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.011 | 136.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.014 | 338.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.016 | 145.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.021 | 338.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.022 | 83.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.023 | 241.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.024 | 193.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.028 | 251.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.028 | 205.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.032 | 83.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.033 | 68.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.037 | 273.7 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.047 | 205.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.048 | 96.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.053 | 193.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.072 | 241.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.072 | 273.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.078 | 83.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.078 | 68.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.079 | 241.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.080 | 241.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.082 | 193.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.098 | 193.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.107 | 167.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.112 | 145.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.113 | 167.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.119 | 145.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.150 | 167.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.154 | 273.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.165 | 273.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.172 | 241.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.178 | 83.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.179 | 68.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.180 | 48.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.182 | 145.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.186 | 241.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.198 | 273.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.202 | 241.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.204 | 251.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.204 | 290.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.204 | 290.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.236 | 193.5 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.244 | 290.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 70 | 70 | 0 | 0 | 0 |
70 | 112 | 70 | 0 | 0 | 0 |
70 | 70 | 112 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.2 | -6.6 | -6.6 | 0 | 0 | 0 |
-6.6 | 17.2 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 17.2 | 0 | 0 | 0 |
0 | 0 | 0 | 56.7 | 0 | 0 |
0 | 0 | 0 | 0 | 56.7 | 0 |
0 | 0 | 0 | 0 | 0 | 56.7 |
Shear Modulus GV19 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2TlHg (mp-973572) | 0.0000 | 0.001 | 3 |
YErHg2 (mp-979934) | 0.0000 | 0.007 | 3 |
LiTaRu2 (mp-861954) | 0.0000 | 0.000 | 3 |
LuZnPd2 (mp-865563) | 0.0000 | 0.000 | 3 |
ScAlRh2 (mp-867922) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.978 | 2 |
Sb3Mo (mp-973203) | 0.0000 | 0.603 | 2 |
Rb3Os (mp-974843) | 0.0000 | 1.409 | 2 |
RePb3 (mp-974611) | 0.0000 | 1.027 | 2 |
Li3Tc (mp-976334) | 0.0000 | 0.614 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Mg_pv Au |
Final Energy/Atom-4.4340 eV |
Corrected Energy-17.7362 eV
-17.7362 eV = -17.7362 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)