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-0.306 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. |
Density4.70 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*
|
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 0 0> | <1 0 0> | 0.000 | 159.9 |
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 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.005 | 195.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.007 | 319.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.010 | 150.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.011 | 276.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.023 | 226.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.024 | 88.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.028 | 266.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.029 | 71.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.030 | 50.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.034 | 88.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.036 | 92.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.042 | 215.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.043 | 230.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.044 | 123.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.044 | 88.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.049 | 213.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.053 | 175.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.058 | 201.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.060 | 226.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.061 | 159.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.061 | 226.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.062 | 276.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.062 | 123.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.063 | 123.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.068 | 201.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.068 | 159.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.068 | 302.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.071 | 159.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.071 | 215.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.073 | 226.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.073 | 175.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.073 | 319.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.076 | 175.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.076 | 175.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.080 | 142.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.081 | 100.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.081 | 35.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.082 | 50.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.082 | 125.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.091 | 337.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.093 | 276.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.094 | 230.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.094 | 150.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.096 | 201.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.097 | 124.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.098 | 213.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.099 | 215.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
291 | 117 | 117 | 0 | 0 | 0 |
117 | 291 | 117 | 0 | 0 | 0 |
117 | 117 | 291 | 0 | 0 | 0 |
0 | 0 | 0 | 94 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 4.5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.6 | 0 | 0 |
0 | 0 | 0 | 0 | 10.6 | 0 |
0 | 0 | 0 | 0 | 0 | 10.6 |
Shear Modulus GV91 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.28 |
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 |
Be2B (mp-1432) | 0.0000 | 0.055 | 2 |
PRh2 (mp-2732) | 0.0000 | 0.000 | 2 |
In2Pt (mp-22682) | 0.0000 | 0.000 | 2 |
TmH2 (mp-24727) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv H |
Final Energy/Atom-5.4930 eV |
Corrected Energy-16.4791 eV
-16.4791 eV = -16.4791 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)