Final Magnetic Moment0.010 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-0.535 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.154 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeCl4 + TeS7Cl2 + SCl + N2 |
Band Gap0.437 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] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 236.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 144.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 144.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 118.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 144.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 236.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 236.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 144.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 236.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 118.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 118.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 168.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 236.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K4N2O5 (mp-677509) | 0.6856 | 0.035 | 3 |
SeS4N3Cl5 (mp-559233) | 0.7031 | 0.113 | 4 |
AsS3(NF3)2 (mp-554289) | 0.7097 | 0.062 | 4 |
As2S3(NF6)2 (mp-541204) | 0.7395 | 0.051 | 4 |
AsSe3(NF3)2 (mp-556763) | 0.7374 | 0.152 | 4 |
AsS3(NF3)2 (mp-560042) | 0.7313 | 0.050 | 4 |
SbSe2S(NF3)2 (mp-557904) | 0.6869 | 0.079 | 5 |
AsSe2S(NF3)2 (mp-560986) | 0.7029 | 0.083 | 5 |
AsSeS2N2ClF6 (mp-561321) | 0.7398 | 0.065 | 6 |
NbSe2SN2ClF6 (mp-560589) | 0.7426 | 0.061 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te S N Cl |
Final Energy/Atom-4.1914 eV |
Corrected Energy-401.4533 eV
Uncorrected energy = -368.8453 eV
Composition-based energy adjustment (-0.503 eV/atom x 16.0 atoms) = -8.0480 eV
Composition-based energy adjustment (-0.614 eV/atom x 40.0 atoms) = -24.5600 eV
Corrected energy = -401.4533 eV
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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)