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-0.767 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. |
Density2.86 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 1 1> | <1 1 1> | 0.000 | 277.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.001 | 129.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.001 | 158.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.001 | 158.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.007 | 158.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.007 | 114.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.008 | 129.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.008 | 158.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.008 | 228.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.008 | 158.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.010 | 205.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.011 | 228.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.013 | 114.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.014 | 159.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.014 | 114.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.025 | 91.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.029 | 290.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.035 | 96.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.036 | 118.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.040 | 258.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.041 | 158.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.041 | 118.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.044 | 129.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.049 | 182.8 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.050 | 226.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.050 | 205.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.054 | 193.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.056 | 277.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.064 | 182.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.064 | 258.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.066 | 114.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.074 | 274.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.078 | 355.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.080 | 96.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.082 | 118.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.085 | 205.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.092 | 258.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.098 | 323.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.099 | 226.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.099 | 161.6 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.100 | 226.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.111 | 205.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.113 | 258.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.114 | 182.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.114 | 129.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.114 | 277.0 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.116 | 258.5 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.117 | 158.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.117 | 355.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.120 | 297.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 66 | 66 | 0 | 0 | 0 |
66 | 158 | 66 | 0 | 0 | 0 |
66 | 66 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 8.4 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV65 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgAgAs (mp-3477) | 0.0000 | 0.170 | 3 |
VSbRu (mp-31455) | 0.0000 | 0.025 | 3 |
TaCoSb (mp-31459) | 0.0000 | 0.097 | 3 |
ErSbPd (mp-11836) | 0.0000 | 0.000 | 3 |
BeAlB (mp-4262) | 0.0000 | 0.000 | 3 |
PbO2 (mp-20158) | 0.0000 | 0.107 | 2 |
ZrH2 (mp-24155) | 0.0000 | 0.007 | 2 |
Be2C (mp-1569) | 0.0000 | 0.000 | 2 |
Be2B (mp-1432) | 0.0000 | 0.055 | 2 |
TmH2 (mp-24727) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv H |
Final Energy/Atom-5.0373 eV |
Corrected Energy-15.1119 eV
-15.1119 eV = -15.1119 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)