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 / Atom0.000 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.338 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 354.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 188.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 221.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 251.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 287.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 354.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 354.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 354.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 251.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 251.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 287.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 176.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 354.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 293.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 66.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 203.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 287.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 22.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 376.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 251.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 287.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 265.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 354.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 88.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 251.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -0.035 | 88.583 | 0.031 | 12.163 | |||
pack_evans_james | -0.035 | 88.606 | 0.003 | 5.376 | |||
vinet | -0.035 | 88.172 | 0.032 | 9.160 | |||
tait | -0.035 | 88.429 | 0.003 | 7.769 | |||
birch_euler | -0.035 | 87.963 | 0.004 | 3.512 | |||
pourier_tarantola | -0.035 | 87.051 | 0.001 | 6.321 | |||
birch_lagrange | -0.036 | 86.446 | 0.003 | 9.625 | |||
murnaghan | -0.035 | 88.885 | 0.003 | 4.884 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeNiPt2 (mp-13463) | 0.2418 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2446 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2951 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3515 | 0.193 | 4 |
YbTa (mp-981458) | 0.1746 | 0.689 | 2 |
MgCd (mp-1038972) | 0.1059 | 0.042 | 2 |
CaMg (mp-1039368) | 0.1249 | 0.134 | 2 |
CuPt (mp-644311) | 0.1179 | 0.000 | 2 |
MgGa (mp-1094617) | 0.0454 | 0.062 | 2 |
Kr (mp-976347) | 0.2129 | 0.001 | 1 |
Pr (mp-567630) | 0.2022 | 0.008 | 1 |
Si (mp-1094057) | 0.1673 | 0.518 | 1 |
Sc (mp-1055932) | 0.1481 | 0.052 | 1 |
Ce (mp-20736) | 0.2171 | 0.081 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Xe |
Final Energy/Atom-0.0362 eV |
Corrected Energy-0.0362 eV
-0.0362 eV = -0.0362 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)