Final Magnetic Moment0.001 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 / Atom1.301 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.301 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 286.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 247.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 157.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 314.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 292.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 247.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 286.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 27.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 157.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 112.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 220.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 247.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 192.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 286.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 110.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 202.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 157.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 206.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 15.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 238.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 269.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 206.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 247.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 206.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 179.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 247.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 150 | 150 | 0 | 0 | 0 |
150 | 35 | 150 | 0 | 0 | 0 |
150 | 150 | 35 | 0 | 0 | 0 |
0 | 0 | 0 | -49 | 0 | 0 |
0 | 0 | 0 | 0 | -49 | 0 |
0 | 0 | 0 | 0 | 0 | -49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-4.8 | 3.9 | 3.9 | 0 | 0 | 0 |
3.9 | -4.8 | 3.9 | 0 | 0 | 0 |
3.9 | 3.9 | -4.8 | 0 | 0 | 0 |
0 | 0 | 0 | -20.3 | 0 | 0 |
0 | 0 | 0 | 0 | -20.3 | 0 |
0 | 0 | 0 | 0 | 0 | -20.3 |
Shear Modulus GV-53 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR-52 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH-52 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.78 |
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 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Ca3Hg (mp-571484) | 0.0000 | 0.102 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
P (mp-674158) | 0.0000 | 3.518 | 1 |
Kr (mp-612118) | 0.0000 | 0.000 | 1 |
Xe (mp-611517) | 0.0000 | 0.006 | 1 |
V (mp-8632) | 0.0000 | 0.246 | 1 |
Gd (mp-614502) | 0.0000 | 0.048 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-2.8352 eV |
Corrected Energy-2.8352 eV
Uncorrected energy = -2.8352 eV
Corrected energy = -2.8352 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)