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 OrderingUnknown |
Formation Energy / Atom-0.871 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. |
Density5.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.584 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 MauguinP62c [190] |
HallP 6c 2c |
Point Group6m2 |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 172.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 260.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 172.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 299.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 83.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 172.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 299.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 260.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 167.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 167.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 251.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 251.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 167.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 172.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 83.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 172.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 172.7 |
Au (mp-81) | <1 1 1> | <1 0 0> | 299.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 172.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 172.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 299.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 260.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 260.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 260.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 83.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 260.5 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 167.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 299.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 299.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 130.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 299.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 251.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaMnCrO6 (mvc-10014) | 0.6814 | 0.223 | 4 |
Ta2Bi4Br7O2 (mp-554564) | 0.7133 | 0.000 | 4 |
Ta2O5 (mvc-4415) | 0.6944 | 0.000 | 2 |
W2O5 (mvc-4845) | 0.6551 | 0.068 | 2 |
Sb2O5 (mvc-4486) | 0.7150 | 0.087 | 2 |
TeI4 (mp-651155) | 0.7490 | 0.003 | 2 |
PrCr2O6 (mvc-14524) | 0.6882 | 0.226 | 3 |
SrMgH4 (mp-643009) | 0.6990 | 0.000 | 3 |
Rb4Au6S5 (mp-29090) | 0.2290 | 0.000 | 3 |
BaZnF4 (mp-3881) | 0.6787 | 0.000 | 3 |
Na4Cu6O5 (mp-762063) | 0.7224 | 0.046 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: S K_sv Au |
Final Energy/Atom-3.6284 eV |
Corrected Energy-115.4853 eV
-115.4853 eV = -108.8507 eV (uncorrected energy) - 6.6346 eV (MP Anion Correction)
|
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)