Final Magnetic Moment0.002 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-0.112 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. |
Density7.75 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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 124.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 110.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 344.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 344.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.002 | 58.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.007 | 124.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.007 | 27.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.007 | 175.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.009 | 39.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 175.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.009 | 110.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.010 | 155.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.010 | 124.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.010 | 68.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.018 | 175.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.021 | 350.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.025 | 27.6 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.025 | 167.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.026 | 71.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.027 | 234.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.029 | 155.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.030 | 344.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.032 | 206.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.040 | 220.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.042 | 206.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.043 | 175.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.044 | 68.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.045 | 214.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.047 | 23.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.047 | 344.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.050 | 331.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.051 | 58.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.051 | 58.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.051 | 71.6 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.052 | 311.8 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.055 | 248.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.058 | 47.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.059 | 350.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.069 | 82.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.069 | 151.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.072 | 214.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.073 | 344.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.082 | 234.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.084 | 261.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.084 | 124.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.087 | 234.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.087 | 78.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.088 | 95.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.091 | 331.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.103 | 119.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
274 | 162 | 162 | 0 | 0 | 0 |
162 | 274 | 162 | 0 | 0 | 0 |
162 | 162 | 274 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 6.5 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV69 GPa |
Bulk Modulus KV199 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR199 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH199 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
UO (mp-7830) | 0.0000 | 0.211 | 2 |
AlO (mp-8023) | 0.0000 | 1.303 | 2 |
USe (mp-2143) | 0.0000 | 0.146 | 2 |
ZrN (mp-1352) | 0.0000 | 0.000 | 2 |
LiF (mp-1138) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv H |
Final Energy/Atom-4.6217 eV |
Corrected Energy-9.2434 eV
-9.2434 eV = -9.2434 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)