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-0.116 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. |
Density8.17 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 |
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 305.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.001 | 55.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 98.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.004 | 136.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.005 | 176.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.007 | 157.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.007 | 176.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.007 | 34.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.008 | 222.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.008 | 157.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.011 | 176.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.011 | 137.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.012 | 250.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.013 | 39.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.014 | 55.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.018 | 250.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.018 | 176.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.020 | 255.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.020 | 250.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.022 | 255.4 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.022 | 238.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.024 | 136.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.024 | 102.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.030 | 250.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.034 | 373.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.035 | 137.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.037 | 305.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.039 | 222.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.041 | 157.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.042 | 314.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.044 | 277.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.046 | 222.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.047 | 170.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.055 | 222.2 |
C (mp-66) | <1 1 1> | <1 1 0> | 0.058 | 111.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.058 | 170.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.060 | 255.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 0.061 | 111.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.064 | 136.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.068 | 250.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.074 | 250.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.075 | 194.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.083 | 111.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.088 | 250.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.089 | 222.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.094 | 39.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.102 | 166.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.103 | 157.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.105 | 55.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.115 | 137.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 70 | 70 | 0 | 0 | 0 |
70 | 92 | 70 | 0 | 0 | 0 |
70 | 70 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31.5 | -13.6 | -13.6 | 0 | 0 | 0 |
-13.6 | 31.5 | -13.6 | 0 | 0 | 0 |
-13.6 | -13.6 | 31.5 | 0 | 0 | 0 |
0 | 0 | 0 | 19.7 | 0 | 0 |
0 | 0 | 0 | 0 | 19.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.7 |
Shear Modulus GV35 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy3.35 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1120 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0484 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0010 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0403 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0148 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2150 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3603 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4016 | 0.193 | 4 |
PrHo3 (mp-982065) | 0.0003 | 0.029 | 2 |
RbYb3 (mp-980188) | 0.0001 | 0.210 | 2 |
InPt3 (mp-20516) | 0.0003 | 0.000 | 2 |
Zr3Cu (mp-580287) | 0.0001 | 0.132 | 2 |
MgZr (mp-1094974) | 0.0001 | 0.087 | 2 |
P (mp-674158) | 0.0010 | 3.518 | 1 |
Xe (mp-611517) | 0.0010 | 0.006 | 1 |
Eu (mp-623532) | 0.0010 | 0.035 | 1 |
He (mp-614456) | 0.0010 | 0.008 | 1 |
Au (mp-81) | 0.0010 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cd |
Final Energy/Atom-2.9328 eV |
Corrected Energy-11.7311 eV
Uncorrected energy = -11.7311 eV
Corrected energy = -11.7311 eV
|
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)