Final Magnetic Moment0.001 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-0.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlAsS2 + As2S3 |
Band Gap1.628 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 260.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 260.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 130.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 92.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 185.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 185.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 278.0 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 278.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 278.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 278.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 92.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 130.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 260.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 130.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 92.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 130.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 278.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 185.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 92.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 260.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 130.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 260.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 130.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 278.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 92.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 185.3 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 181.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 260.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 130.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 92.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 130.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 278.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 130.4 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 92.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 130.4 |
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 |
---|---|---|---|
TlAsS2 (mp-4988) | 0.4220 | 0.000 | 3 |
As5Pb3S10 (mp-667418) | 0.5428 | 0.133 | 3 |
As5Pb3S10 (mp-647590) | 0.6689 | 0.126 | 3 |
CsAs2Se3 (mp-645172) | 0.6738 | 0.000 | 3 |
As5Pb3S10 (mp-773040) | 0.5842 | 0.081 | 3 |
TlHg(AsS2)3 (mp-6096) | 0.4488 | 0.003 | 4 |
HgAs4(S2I)2 (mp-554735) | 0.7062 | 0.004 | 4 |
TlAs3PbS6 (mp-647900) | 0.5932 | 0.004 | 4 |
K2Ag(AsSe2)3 (mp-541915) | 0.7362 | 0.000 | 4 |
Cs3As7 (mp-573631) | 0.6912 | 0.000 | 2 |
Cs3As11 (mp-573812) | 0.6426 | 0.000 | 2 |
Rb3As7 (mp-570539) | 0.6514 | 0.003 | 2 |
AsS (mp-556328) | 0.6327 | 0.023 | 2 |
AsS (mp-705472) | 0.6722 | 0.179 | 2 |
TlAgAs2PbS5 (mp-677611) | 0.7289 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d As S |
Final Energy/Atom-4.3569 eV |
Corrected Energy-265.2183 eV
-265.2183 eV = -243.9875 eV (uncorrected energy) - 21.2307 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)