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-1.670 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.533 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 278.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 278.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 278.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 278.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 278.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 278.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 278.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 92.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 278.6 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 278.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 278.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 92.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 278.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 278.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 278.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 278.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 278.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 92.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 185.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 92.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 278.6 |
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 |
---|---|---|---|
SbKr3F11 (mp-30013) | 0.6037 | 0.006 | 3 |
As2Kr3F16 (mp-30014) | 0.4854 | 0.003 | 3 |
RuXeF7 (mp-27288) | 0.5338 | 0.000 | 3 |
AsXeF7 (mp-27750) | 0.5928 | 0.000 | 3 |
Sb2(KrF4)5 (mp-559168) | 0.4237 | 0.006 | 3 |
Te2Xe(OF5)2 (mp-557213) | 0.4103 | 0.046 | 4 |
CS2NF5 (mp-555513) | 0.3813 | 0.253 | 4 |
CuSb2(XeF4)6 (mp-560231) | 0.0442 | 0.001 | 4 |
NbSNCl6 (mp-608398) | 0.5918 | 0.091 | 4 |
CuSb2(XeF5)4 (mp-554497) | 0.5027 | 0.000 | 4 |
SnF3 (mvc-14464) | 0.6885 | 0.098 | 2 |
VF4 (mp-765216) | 0.6973 | 0.156 | 2 |
MnTeC5O6F5 (mp-650943) | 0.6239 | 0.493 | 5 |
CdAs2S2(OF3)4 (mp-558288) | 0.5920 | 0.038 | 5 |
CSNOF5 (mp-672266) | 0.4819 | 0.247 | 5 |
NiAs2S6(NF3)6 (mp-566281) | 0.4971 | 0.136 | 5 |
MnAs2S2(OF3)4 (mp-562665) | 0.6238 | 0.040 | 5 |
Tl2HPtC5N5O (mp-601902) | 0.6525 | 0.248 | 6 |
CdAs2C4SN4(OF6)2 (mp-651073) | 0.7478 | 0.205 | 7 |
ReAsC5SNO5F7 (mp-565400) | 0.5788 | 0.168 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb Xe F |
Final Energy/Atom-2.9982 eV |
Corrected Energy-98.9418 eV
-98.9418 eV = -98.9418 eV (uncorrected energy)
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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)