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 / Atom0.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKr |
Band Gap7.180 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 MauguinIm3m [229] |
Hall-I 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%)
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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 1 1> | 174.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 106.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 276.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 355.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 276.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 226.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 125.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 319.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 125.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 174.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 301.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 276.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 125.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 142.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 125.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 201.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 174.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 142.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 248.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 142.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 125.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 125.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 75.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 226.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 106.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 217.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 201.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 142.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 106.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 177.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 226.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 304.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 106.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 226.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
15 | 39 | 39 | 0 | 0 | 0 |
39 | 15 | 39 | 0 | 0 | 0 |
39 | 39 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-24 | 17.5 | 17.5 | 0 | 0 | 0 |
17.5 | -24 | 17.5 | 0 | 0 | 0 |
17.5 | 17.5 | -24 | 0 | 0 | 0 |
0 | 0 | 0 | 134.6 | 0 | 0 |
0 | 0 | 0 | 0 | 134.6 | 0 |
0 | 0 | 0 | 0 | 0 | 134.6 |
Shear Modulus GV-0 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy-5.09 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Mn (mp-1055908) | 0.0000 | 0.145 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Kr |
Final Energy/Atom-0.0544 eV |
Corrected Energy-0.0544 eV
Uncorrected energy = -0.0544 eV
Corrected energy = -0.0544 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)