Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.411 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB + B2S3 |
Band Gap0.000 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 349.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 261.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 320.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 320.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 291.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 67.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 270.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 261.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 145.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 320.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 203.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 203.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 203.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 232.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 349.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 203.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 261.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 270.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 203.7 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 147.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 291.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 135.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 87.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 203.7 |
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 |
---|---|---|---|
Li8Mn3CrO12 (mp-765119) | 0.7495 | 0.093 | 4 |
ZrTe (mp-568865) | 0.6135 | 0.024 | 2 |
Au3O (mp-984358) | 0.6627 | 0.384 | 2 |
VS (mp-1868) | 0.5986 | 0.066 | 2 |
TiSe (mp-571651) | 0.6237 | 0.013 | 2 |
FeS (mp-21410) | 0.6564 | 0.236 | 2 |
LiNi9S10 (mp-676685) | 0.6819 | 0.101 | 3 |
LiCoS2 (mp-753946) | 0.6023 | 0.011 | 3 |
LiFeS2 (mp-756094) | 0.6840 | 0.116 | 3 |
LiNi9S10 (mp-774863) | 0.6404 | 0.105 | 3 |
LiMoS2 (mp-30248) | 0.6293 | 0.022 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: B S |
Final Energy/Atom-6.1263 eV |
Corrected Energy-80.3060 eV
-80.3060 eV = -79.6425 eV (uncorrected energy) - 0.6635 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)