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-1.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS(OF)2 + O2 + Xe |
Band Gap2.466 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 214.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 216.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 109.9 |
C (mp-66) | <1 0 0> | <0 1 1> | 152.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 107.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 109.9 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 152.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 109.9 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 216.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 107.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 152.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 152.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 107.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 109.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 107.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 214.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 214.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 152.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 153.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 154.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 154.4 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 187.9 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 152.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 214.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 107.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 219.8 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 152.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 108.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 108.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 216.9 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 216.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 187.9 |
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 |
---|---|---|---|
PAuCl4 (mp-23355) | 0.4806 | 0.000 | 3 |
NClO6 (mp-27774) | 0.6121 | 0.000 | 3 |
H2SO4 (mp-625474) | 0.7157 | 0.056 | 3 |
S3(NO7)2 (mp-540798) | 0.4792 | 0.000 | 3 |
SIO3F (mp-23598) | 0.4615 | 0.000 | 4 |
H12C5N2O (mp-554659) | 0.6554 | 0.156 | 4 |
BH2CO (mp-696298) | 0.5185 | 0.676 | 4 |
H14C4NF3 (mp-601774) | 0.5995 | 0.098 | 4 |
H3SNO3 (mp-757595) | 0.6473 | 0.078 | 4 |
Tc2O7 (mp-27485) | 0.6251 | 0.000 | 2 |
Cu2H10C6S3N4 (mp-600236) | 0.6791 | 0.190 | 5 |
FeBN3O3F4 (mp-631397) | 0.5409 | 0.421 | 5 |
H3AuC2NCl (mp-569084) | 0.7271 | 0.286 | 5 |
Cu2H10C6S3N4 (mp-555729) | 0.7309 | 0.178 | 5 |
S2XeNO4F3 (mp-560139) | 0.6504 | 0.320 | 5 |
H8C3SN(OF)3 (mp-23777) | 0.6718 | 0.245 | 6 |
PH9AuC3ClO3 (mp-555921) | 0.7137 | 0.151 | 6 |
BH11AuC4IN2 (mp-698289) | 0.6843 | 0.231 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Xe O F |
Final Energy/Atom-4.1588 eV |
Corrected Energy-255.0536 eV
-255.0536 eV = -232.8909 eV (uncorrected energy) - 22.1626 eV (MP Anion Correction)
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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)