Final Magnetic Moment0.503 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWCl4 + WCl6 |
Band Gap0.000 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 0 0> | 122.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 246.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 122.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 244.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 122.2 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 246.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 122.2 |
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 |
---|---|---|---|
VOF3 (mp-764398) | 0.5571 | 0.058 | 3 |
NbSeCl9 (mp-29968) | 0.5571 | 0.004 | 3 |
Zr2TeBr12 (mp-28672) | 0.5066 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5201 | 0.032 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5769 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6699 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6764 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.7001 | 0.000 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.6970 | 0.087 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.7242 | 0.044 | 4 |
MoCl5 (mp-29147) | 0.0791 | 0.019 | 2 |
ReCl5 (mp-27645) | 0.0827 | 0.054 | 2 |
MoCl5 (mp-569436) | 0.1155 | 0.003 | 2 |
MoCl5 (mp-569855) | 0.0740 | 0.000 | 2 |
WBr5 (mp-29554) | 0.1324 | 0.012 | 2 |
FeH2C4N4Cl6O (mp-743856) | 0.7389 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv Cl |
Final Energy/Atom-4.5207 eV |
Corrected Energy-162.7468 eV
-162.7468 eV = -162.7468 eV (uncorrected energy)
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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)