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-0.421 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg3SbS3 |
Band Gap0.998 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 103.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 211.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 148.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 105.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 211.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 105.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 211.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 148.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 105.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 211.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 103.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 105.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 211.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 105.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 105.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 105.5 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 182.8 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 103.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 103.8 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 105.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 211.1 |
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 |
---|---|---|---|
Hg3(SF)2 (mp-7580) | 0.7158 | 0.000 | 3 |
Ag3AsSe3 (mp-5145) | 0.5650 | 0.013 | 3 |
Cu3SbS3 (mp-17691) | 0.7289 | 0.022 | 3 |
ZnSnO2 (mvc-2430) | 0.6040 | 0.200 | 3 |
Ag3AsS3 (mp-4431) | 0.2741 | 0.003 | 3 |
Sr3Bi(ClO)3 (mp-558642) | 0.7357 | 0.000 | 4 |
GaSe (mp-568128) | 0.5998 | 0.417 | 2 |
InSe (mp-22691) | 0.6905 | 0.000 | 2 |
LiP5 (mp-2412) | 0.5386 | 0.013 | 2 |
InSe (mp-21405) | 0.6274 | 0.036 | 2 |
InSe (mp-20485) | 0.6508 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Sb S |
Final Energy/Atom-3.7076 eV |
Corrected Energy-55.8878 eV
-55.8878 eV = -51.9071 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
|
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)