Final Magnetic Moment0.001 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-0.596 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density11.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScAu2 + Cd |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 324.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 229.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 259.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 324.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 194.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 194.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 229.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 229.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 194.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 259.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 229.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 229.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 229.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 318.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 79.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 259.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 259.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 318.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 64.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 79.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 194.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 194.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 321.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 137.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 229.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 229.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 194.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 324.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 275.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 79.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 259.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 229.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 229.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 318.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 183.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 194.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 238.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 229.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 129.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 259.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 183.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 194.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 238.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 159.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 275.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 194.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoLuRh2 (mp-976155) | 0.0000 | 0.012 | 3 |
LiBiRh2 (mp-861903) | 0.0000 | 0.000 | 3 |
Tm2IrPd (mp-865354) | 0.0000 | 0.000 | 3 |
VSiRu2 (mp-865507) | 0.0000 | 0.000 | 3 |
SmMgHg2 (mp-867181) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.978 | 2 |
Na3Ca (mp-977062) | 0.0000 | 0.085 | 2 |
SiBi3 (mp-972837) | 0.0000 | 0.434 | 2 |
NaTm3 (mp-976863) | 0.0000 | 0.326 | 2 |
Yb3U (mp-1005850) | 0.0000 | 0.627 | 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: Sc_sv Cd Au |
Final Energy/Atom-4.0471 eV |
Corrected Energy-16.1883 eV
-16.1883 eV = -16.1883 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)