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-0.943 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.936 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. |
Density6.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYN |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 89.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 188.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 243.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 203.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 188.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 109.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 192.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 115.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 135.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 62.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 128.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 115.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 115.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 117.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 62.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 156.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 172.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 102.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 115.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 203.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 262.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 172.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 316.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 62.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 140.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 109.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 15.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 89.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 99.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 250.8 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 266.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 109.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 316.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
459 | 10 | 10 | 0 | 0 | 0 |
10 | 459 | 10 | 0 | 0 | 0 |
10 | 10 | 459 | 0 | 0 | 0 |
0 | 0 | 0 | -84 | 0 | 0 |
0 | 0 | 0 | 0 | -84 | 0 |
0 | 0 | 0 | 0 | 0 | -84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | 0 | 0 | 0 | 0 | 0 |
0 | 2.2 | 0 | 0 | 0 | 0 |
0 | 0 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | -11.8 | 0 | 0 |
0 | 0 | 0 | 0 | -11.8 | 0 |
0 | 0 | 0 | 0 | 0 | -11.8 |
Shear Modulus GV39 GPa |
Bulk Modulus KV160 GPa |
Shear Modulus GR-188 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH-75 GPa |
Bulk Modulus KVRH160 GPa |
Elastic Anisotropy-6.04 |
Poisson's Ratio0.78 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv N |
Final Energy/Atom-8.1523 eV |
Corrected Energy-16.3046 eV
-16.3046 eV = -16.3046 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)