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-1.053 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW(S4Cl3)2 + WS2 + WCl6 + Se |
Band Gap2.278 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 MauguinC2/c [15] |
Hall-C 2yc |
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 1 0> | <1 0 0> | 141.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 165.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 165.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 141.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 165.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 165.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 165.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 174.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 -1> | 165.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 141.0 |
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 |
---|---|---|---|
TlInS2 (mp-632539) | 0.6496 | 0.358 | 3 |
MoS2Cl3 (mp-27866) | 0.6318 | 0.000 | 3 |
Re(TeBr2)2 (mp-662556) | 0.5495 | 0.000 | 3 |
Nb(Te2I3)2 (mp-570873) | 0.6297 | 0.000 | 3 |
ReTe3Br5 (mp-669328) | 0.6515 | 0.058 | 3 |
ReTeSCl4 (mp-866713) | 0.4961 | 0.000 | 4 |
ReTeSeCl4 (mp-866695) | 0.4618 | 0.000 | 4 |
MoSeS2Cl5 (mp-560907) | 0.0981 | 0.000 | 4 |
NbTe2(SeI3)2 (mp-653891) | 0.5881 | 0.000 | 4 |
OF3 (mp-974002) | 0.7351 | 0.207 | 2 |
SbI3 (mp-569224) | 0.6492 | 0.046 | 2 |
BiBr3 (mp-610430) | 0.6989 | 0.061 | 2 |
BiCl3 (mp-22908) | 0.7194 | 0.000 | 2 |
WCl3 (mp-568772) | 0.7011 | 0.009 | 2 |
As2Pb4S6ICl (mp-561299) | 0.7441 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv Se S Cl |
Final Energy/Atom-4.3495 eV |
Corrected Energy-161.8907 eV
-161.8907 eV = -156.5830 eV (uncorrected energy) - 5.3077 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)