Final Magnetic Moment0.143 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2S3 |
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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 304.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 348.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 348.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 348.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 304.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 304.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 348.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 304.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 217.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 130.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 43.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 261.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 217.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 304.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 217.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 304.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 174.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 217.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 304.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 304.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 217.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 304.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 348.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 348.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 261.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 130.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 348.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 217.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 261.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 217.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 304.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 217.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 130.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 304.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlV3O6 (mvc-16224) | 0.3695 | 0.075 | 3 |
Cr3GaS6 (mp-685267) | 0.3260 | 0.037 | 3 |
Ti3AlO6 (mvc-16064) | 0.3887 | 0.085 | 3 |
AlVO3 (mp-766773) | 0.3550 | 0.084 | 3 |
AlCr3O6 (mvc-16225) | 0.3917 | 0.075 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.4859 | 0.093 | 4 |
Li4V7O9F7 (mp-868136) | 0.5207 | 0.168 | 4 |
Li2Fe3O3F5 (mp-849525) | 0.4542 | 0.102 | 4 |
Li7Y7Zr9S32 (mp-767467) | 0.4850 | 0.000 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.5141 | 0.147 | 4 |
Al2S3 (mp-684638) | 0.4230 | 0.005 | 2 |
Al2Se3 (mp-685120) | 0.4307 | 0.028 | 2 |
Co23O32 (mp-705564) | 0.4184 | 0.093 | 2 |
Co29O40 (mp-705563) | 0.4439 | 0.062 | 2 |
In2S3 (mp-22216) | 0.4451 | 0.000 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5753 | 0.066 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.5891 | 0.099 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.5944 | 0.242 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5687 | 0.103 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.5919 | 0.118 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al S |
Final Energy/Atom-4.8998 eV |
Corrected Energy-635.7479 eV
-635.7479 eV = -587.9788 eV (uncorrected energy) - 47.7691 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)