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-0.473 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. |
Density12.88 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*
|
SubclassificationES†
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Crossing TypeLine
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 288.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 288.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.004 | 81.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.004 | 99.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.007 | 115.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.007 | 163.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.009 | 244.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.009 | 299.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.010 | 99.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.011 | 99.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.015 | 99.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.019 | 163.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.024 | 163.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.026 | 57.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.036 | 163.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.040 | 288.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.041 | 163.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.057 | 230.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.063 | 288.3 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.068 | 299.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.069 | 299.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.069 | 299.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.081 | 163.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.085 | 115.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.095 | 163.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.110 | 288.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.130 | 244.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.132 | 288.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.144 | 299.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.183 | 244.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.185 | 57.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.195 | 115.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.201 | 230.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.204 | 163.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.208 | 230.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.213 | 288.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.235 | 288.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.265 | 244.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.268 | 99.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.272 | 288.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.279 | 244.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.279 | 288.3 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.283 | 299.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.301 | 173.0 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.308 | 299.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.325 | 244.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.329 | 299.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.337 | 81.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.349 | 288.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.354 | 288.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
220 | 134 | 134 | 0 | 0 | 0 |
134 | 220 | 134 | 0 | 0 | 0 |
134 | 134 | 220 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 8.5 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV61 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.34 |
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 |
GdNi2 (mp-543019) | 0.0000 | 0.000 | 2 |
Nd2Al (mp-568171) | 0.0000 | 0.629 | 2 |
ErMn2 (mp-571090) | 0.0000 | 0.095 | 2 |
GdCo2 (mp-542633) | 0.0000 | 1.630 | 2 |
TmFe2 (mp-571183) | 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: Ca_sv Ir |
Final Energy/Atom-7.0339 eV |
Corrected Energy-42.2035 eV
-42.2035 eV = -42.2035 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)