Final Magnetic Moment0.026 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 / Atom0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc |
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.
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 0.001 | 37.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 147.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.005 | 271.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.007 | 192.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.010 | 241.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.011 | 192.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.011 | 192.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.011 | 258.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.014 | 106.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.015 | 128.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.017 | 110.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.022 | 192.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.032 | 184.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.032 | 271.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.033 | 320.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.035 | 331.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.040 | 192.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.040 | 331.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.042 | 147.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.046 | 42.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.047 | 331.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.051 | 60.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.055 | 170.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.056 | 331.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.058 | 331.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.060 | 241.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.063 | 241.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.070 | 90.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.072 | 234.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.080 | 331.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.086 | 85.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.087 | 21.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.095 | 37.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.099 | 258.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.110 | 90.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.113 | 110.9 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.116 | 258.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.134 | 331.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.137 | 320.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.140 | 213.3 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.141 | 241.4 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.150 | 128.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.156 | 106.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.157 | 192.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.159 | 271.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.161 | 85.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.166 | 90.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.166 | 128.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.174 | 149.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.174 | 211.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 43 | 43 | 0 | 0 | 0 |
43 | 67 | 43 | 0 | 0 | 0 |
43 | 43 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30 | -11.7 | -11.7 | 0 | 0 | 0 |
-11.7 | 30 | -11.7 | 0 | 0 | 0 |
-11.7 | -11.7 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 31.2 | 0 | 0 |
0 | 0 | 0 | 0 | 31.2 | 0 |
0 | 0 | 0 | 0 | 0 | 31.2 |
Shear Modulus GV24 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy1.25 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1092 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0473 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0035 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0393 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0139 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2137 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3592 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4006 | 0.193 | 4 |
RbCa3 (mp-975404) | 0.0002 | 0.211 | 2 |
PrSm3 (mp-975812) | 0.0007 | 0.015 | 2 |
Ir3Ru (mp-974358) | 0.0008 | 0.000 | 2 |
Pa3Al (mp-862848) | 0.0007 | 0.000 | 2 |
Mg3Al (mp-1094961) | 0.0007 | 0.044 | 2 |
As (mp-1096826) | 0.0030 | 0.559 | 1 |
Eu (mp-623532) | 0.0035 | 0.035 | 1 |
He (mp-614456) | 0.0035 | 0.008 | 1 |
Au (mp-81) | 0.0035 | 0.000 | 1 |
Th (mp-37) | 0.0031 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv |
Final Energy/Atom-6.2845 eV |
Corrected Energy-6.2845 eV
-6.2845 eV = -6.2845 eV (uncorrected energy)
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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)