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-0.171 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. |
Density11.27 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 81.4 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.000 | 99.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 115.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 162.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.001 | 244.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.001 | 298.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 99.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.003 | 99.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 287.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.006 | 287.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.009 | 162.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.018 | 162.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.023 | 287.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.039 | 230.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.045 | 298.9 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.046 | 298.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.046 | 298.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.046 | 287.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.052 | 162.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.065 | 57.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.065 | 115.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.089 | 162.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.113 | 99.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.151 | 162.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.152 | 162.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.160 | 244.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.175 | 115.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.178 | 162.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.181 | 230.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.196 | 287.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.217 | 287.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.220 | 244.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.229 | 287.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.238 | 298.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.265 | 287.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.273 | 244.1 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.285 | 298.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.292 | 57.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.295 | 230.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.338 | 287.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.339 | 287.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.346 | 287.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.360 | 81.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.364 | 230.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.370 | 172.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.413 | 99.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.431 | 244.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.433 | 298.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.459 | 172.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.472 | 244.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
278 | 161 | 161 | 0 | 0 | 0 |
161 | 278 | 161 | 0 | 0 | 0 |
161 | 161 | 278 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.3 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV69 GPa |
Bulk Modulus KV200 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR200 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH200 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
TbAl2 (mp-756) | 0.0000 | 0.000 | 2 |
PuRu2 (mp-11556) | 0.0000 | 0.346 | 2 |
CeFe2 (mp-204) | 0.0000 | 0.038 | 2 |
PuRh2 (mp-1897) | 0.0000 | 0.175 | 2 |
HoCo2 (mp-2396) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Mo_pv |
Final Energy/Atom-10.7204 eV |
Corrected Energy-64.3223 eV
-64.3223 eV = -64.3223 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)