Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density0.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 |
Band Gap7.552 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> | 206.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 208.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 204.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 83.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 291.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 291.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 41.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 51.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 153.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 333.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 235.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 125.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 88.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 250.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 204.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 291.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 208.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 265.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 147.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 204.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 250.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 204.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 250.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 204.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 147.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 204.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 250.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 166.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 166.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 235.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 204.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 51.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 265.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-0 | -0 | -0 | 0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
-0 | -0 | -0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11517.9 | -6376.6 | -6376.6 | 0 | 0 | 0 |
-6376.6 | 11517.9 | -6376.6 | 0 | 0 | 0 |
-6376.6 | -6376.6 | 11517.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17012.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17012.9 | 0 |
0 | 0 | 0 | 0 | 0 | 17012.9 |
Shear Modulus GV0 GPa |
Bulk Modulus KV-0 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR-0 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH-0 GPa |
Elastic Anisotropy0.69 |
Poisson's Ratio0.59 |
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 |
SnPt3 (mp-20971) | 0.0000 | 0.000 | 2 |
MnPt3 (mp-1180) | 0.0000 | 0.000 | 2 |
PuPt3 (mp-2523) | 0.0000 | 0.384 | 2 |
UIr3 (mp-1044) | 0.0000 | 0.000 | 2 |
HoTl3 (mp-2013) | 0.0000 | 0.000 | 2 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
Mg (mp-1056702) | 0.0000 | 0.014 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H |
Final Energy/Atom-1.1160 eV |
Corrected Energy-1.1160 eV
Uncorrected energy = -1.1160 eV
Corrected energy = -1.1160 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)