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-0.817 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. |
Density20.07 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 MauguinPm3m [221] |
Hall-P 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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 141.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.004 | 200.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.005 | 157.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.013 | 78.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.018 | 244.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.054 | 200.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.066 | 188.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.067 | 63.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.096 | 267.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.108 | 200.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.128 | 327.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.155 | 63.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.173 | 244.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.174 | 109.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.179 | 66.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.203 | 63.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.205 | 190.9 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.221 | 109.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.237 | 44.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.237 | 200.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.243 | 109.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.255 | 356.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.282 | 54.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.311 | 63.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.316 | 236.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.330 | 133.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.336 | 78.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.339 | 133.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.354 | 27.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.364 | 31.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.373 | 109.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.378 | 200.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.402 | 267.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.442 | 178.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.442 | 15.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.446 | 141.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.453 | 89.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.455 | 78.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.460 | 314.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.466 | 109.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.469 | 141.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.472 | 251.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.487 | 200.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.513 | 200.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.513 | 289.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.522 | 44.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.531 | 44.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.544 | 63.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.556 | 63.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.563 | 78.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
398 | 215 | 215 | 0 | 0 | 0 |
215 | 398 | 215 | 0 | 0 | 0 |
215 | 215 | 398 | 0 | 0 | 0 |
0 | 0 | 0 | 206 | 0 | 0 |
0 | 0 | 0 | 0 | 206 | 0 |
0 | 0 | 0 | 0 | 0 | 206 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 4 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 4.8 | 0 | 0 |
0 | 0 | 0 | 0 | 4.8 | 0 |
0 | 0 | 0 | 0 | 0 | 4.8 |
Shear Modulus GV160 GPa |
Bulk Modulus KV276 GPa |
Shear Modulus GR137 GPa |
Bulk Modulus KR276 GPa |
Shear Modulus GVRH149 GPa |
Bulk Modulus KVRH276 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CeSm3 (mp-1006246) | 0.0000 | 0.077 | 2 |
URh3 (mp-1150) | 0.0000 | 0.000 | 2 |
Nd3Ga (mp-1066183) | 0.0000 | 0.064 | 2 |
ThTl3 (mp-2061) | 0.0000 | 0.000 | 2 |
URu3 (mp-1263) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ir |
Final Energy/Atom-9.9352 eV |
Corrected Energy-39.7408 eV
-39.7408 eV = -39.7408 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)