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-0.945 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.369 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 247.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 150.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 164.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 171.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 247.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 247.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 247.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 164.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 247.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 171.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 247.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 247.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 171.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 82.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.4 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 150.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 164.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 247.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 150.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 164.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 164.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 247.1 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 247.1 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 150.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 247.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 164.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 143.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 164.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 247.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 247.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 164.7 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 247.1 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 247.1 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 164.7 |
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 |
---|---|---|---|
Tl3SiF7 (mp-674366) | 0.5409 | 0.021 | 3 |
VXe2F17 (mp-560168) | 0.4320 | 0.000 | 3 |
Ni(XeF7)4 (mp-566558) | 0.3157 | 0.000 | 3 |
Ba2Sn2F11 (mvc-9464) | 0.4723 | 0.145 | 3 |
NbXeF11 (mp-28135) | 0.4444 | 0.001 | 3 |
SbSNF6 (mp-683956) | 0.5974 | 0.101 | 4 |
SbXeOF9 (mp-572284) | 0.6075 | 0.094 | 4 |
TeAs(BrF2)3 (mp-557570) | 0.6021 | 0.026 | 4 |
Sb4Au(Xe2F11)2 (mp-554574) | 0.6124 | 0.000 | 4 |
SbTe(ClF2)3 (mp-555629) | 0.5554 | 0.000 | 4 |
SbF4 (mp-556425) | 0.6517 | 0.000 | 2 |
Sb4F15 (mp-28180) | 0.5853 | 0.001 | 2 |
Sb2F7 (mp-28062) | 0.7434 | 0.000 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.7223 | 0.080 | 5 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.7448 | 0.026 | 5 |
Sb2Te3MoC4(OF3)4 (mp-579505) | 0.5918 | 0.251 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Au Xe F |
Final Energy/Atom-2.3199 eV |
Corrected Energy-185.5906 eV
-185.5906 eV = -185.5906 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)