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-0.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density6.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Te2S + Bi2S3 |
Band Gap0.546 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 110.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 110.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 110.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 110.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 110.9 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.18 | -0.00 | -0.00 |
-0.00 | 21.18 | 0.00 |
-0.00 | 0.00 | 11.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
82.18 | -0.00 | -0.00 |
-0.00 | 82.18 | 0.00 |
-0.00 | 0.00 | 14.49 |
Polycrystalline dielectric constant
εpoly∞
18.05
|
Polycrystalline dielectric constant
εpoly
59.62
|
Refractive Index n4.25 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(TiSe2)3 (mp-8132) | 0.5148 | 0.000 | 3 |
Li(CoO2)2 (mp-771636) | 0.5103 | 0.111 | 3 |
Na2ZrN2 (mp-1029316) | 0.4840 | 0.049 | 3 |
Na2HfN2 (mp-1029309) | 0.4977 | 0.044 | 3 |
Li(TiS2)3 (mp-19755) | 0.5148 | 0.015 | 3 |
LiV2OF5 (mp-765048) | 0.7181 | 0.058 | 4 |
LiV2OF5 (mp-767433) | 0.7178 | 0.055 | 4 |
SrLa6OsI12 (mp-567419) | 0.6380 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5820 | 0.000 | 4 |
LiFe2OF5 (mp-776722) | 0.7109 | 0.070 | 4 |
CoSe2 (mvc-11438) | 0.5495 | 0.033 | 2 |
FeS2 (mvc-13558) | 0.5328 | 0.251 | 2 |
CoCl2 (mp-632413) | 0.5272 | 0.024 | 2 |
In2Se3 (mp-1017565) | 0.4967 | 0.051 | 2 |
CoCl2 (mp-696114) | 0.5126 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te S |
Final Energy/Atom-3.9426 eV |
Corrected Energy-143.2998 eV
-143.2998 eV = -137.9921 eV (uncorrected energy) - 5.3077 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)