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 OrderingNon-magnetic |
Formation Energy / Atom-0.677 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2S3 + PbS |
Band Gap1.604 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 278.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 139.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 139.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 209.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 278.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 139.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 139.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 69.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 278.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 278.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 209.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 278.7 |
TeO2 (mp-2125) | <1 1 1> | <0 1 0> | 209.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 209.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 209.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 278.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 278.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 139.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 139.4 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 278.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 278.7 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 278.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 209.0 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 278.7 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 69.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 278.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 139.4 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 209.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 278.7 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 278.7 |
Au (mp-81) | <1 0 0> | <0 1 0> | 69.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 278.7 |
C (mp-48) | <1 0 0> | <0 1 0> | 209.0 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 139.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 139.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 278.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 139.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 278.7 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 278.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 139.4 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 278.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 278.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 278.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 139.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 209.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 278.7 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 278.7 |
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 |
---|---|---|---|
TaP2S2Cl5 (mp-556728) | 0.6832 | 0.000 | 4 |
NbP2S2Cl5 (mp-679987) | 0.7119 | 0.000 | 4 |
NbP2Se2Cl5 (mp-570486) | 0.7345 | 0.000 | 4 |
TlSb3(AsS4)2 (mp-558174) | 0.5844 | 0.007 | 4 |
TlAs3PbS6 (mp-647900) | 0.6349 | 0.000 | 4 |
K3As11 (mp-541000) | 0.7490 | 0.000 | 2 |
Ba(SbS2)2 (mp-28129) | 0.5387 | 0.000 | 3 |
BaSn2S3 (mp-27802) | 0.5357 | 0.000 | 3 |
As5Pb3S10 (mp-647590) | 0.5601 | 0.133 | 3 |
As9Pb7S20 (mp-646283) | 0.5298 | 0.031 | 3 |
Ba(SbSe2)2 (mp-4727) | 0.5877 | 0.000 | 3 |
Ca5Si2HO9F (mp-695314) | 0.6506 | 0.866 | 5 |
Tl8Sb21As19(PbS17)4 (mp-581586) | 0.4984 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: As Pb_d S |
Final Energy/Atom-4.4595 eV |
Corrected Energy-347.6190 eV
-347.6190 eV = -321.0806 eV (uncorrected energy) - 26.5384 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)