Final Magnetic Moment0.678 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.167 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 265.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 265.7 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 265.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 177.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 177.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 265.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 265.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 265.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 265.7 |
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 |
---|---|---|---|
Ti(SO4)2 (mp-780570) | 0.6166 | 0.003 | 3 |
Sn2(SO4)3 (mp-768936) | 0.6195 | 0.007 | 3 |
Mn(SO4)2 (mp-773972) | 0.6149 | 0.046 | 3 |
Cr(SO4)2 (mp-765763) | 0.6305 | 0.058 | 3 |
P3NCl12 (mp-569386) | 0.3133 | 0.000 | 3 |
TiP2Cl8O3 (mp-557289) | 0.5097 | 0.000 | 4 |
MgP4(Cl5O3)2 (mp-554819) | 0.5107 | 0.000 | 4 |
TaP2NCl12 (mp-669508) | 0.3716 | 0.000 | 4 |
NbP2NCl12 (mp-570531) | 0.3716 | 0.000 | 4 |
ZrP2NCl11 (mp-570966) | 0.4705 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.7387 | 0.053 | 2 |
AsPCl3OF5 (mp-557360) | 0.6904 | 0.062 | 5 |
Te5As2Br4O5F26 (mp-680183) | 0.5613 | 0.052 | 5 |
P5HC(NCl6)3 (mp-703293) | 0.5203 | 0.029 | 5 |
H32RuC8N4Cl7 (mp-571170) | 0.6818 | 0.074 | 5 |
H32WC8N4Cl7 (mp-568081) | 0.7080 | 0.086 | 5 |
SbTe7SXeCl(OF4)9 (mp-581488) | 0.7233 | 0.043 | 7 |
SbTe6H12C4N(OF5)6 (mp-709549) | 0.5476 | 0.281 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv P N Cl |
Final Energy/Atom-3.9587 eV |
Corrected Energy-253.3562 eV
-253.3562 eV = -253.3562 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)