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-1.146 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.775 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 1 1> | 188.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 162.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 281.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 281.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 281.0 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 179.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 281.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 187.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 162.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 281.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 281.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 162.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 281.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 187.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 162.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 162.2 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 179.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 187.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 187.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 281.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 163.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 187.3 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 187.3 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 188.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 187.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 162.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 187.3 |
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 |
---|---|---|---|
Re(TeCl6)2 (mp-28633) | 0.5511 | 0.014 | 3 |
Te2OsCl12 (mp-28866) | 0.5650 | 0.015 | 3 |
TaTeCl9 (mp-541877) | 0.5077 | 0.009 | 3 |
TeWCl9 (mp-669325) | 0.5219 | 0.040 | 3 |
NbTeCl9 (mp-29713) | 0.5224 | 0.011 | 3 |
MgH2(SO4)2 (mp-690765) | 0.5465 | 0.622 | 4 |
VN2(Cl3O)2 (mp-631589) | 0.6652 | 0.116 | 4 |
SbSeCl7O (mp-572726) | 0.2935 | 0.000 | 4 |
TeBrO3F5 (mp-554523) | 0.5630 | 0.000 | 4 |
AsS3(ClF2)3 (mp-562439) | 0.6538 | 0.044 | 4 |
TiF4 (mvc-13239) | 0.6539 | 0.075 | 2 |
VF5 (mp-765949) | 0.6869 | 0.014 | 2 |
VF5 (mp-765932) | 0.6404 | 0.010 | 2 |
TeI4 (mp-651155) | 0.6719 | 0.002 | 2 |
VF5 (mp-765783) | 0.6164 | 0.009 | 2 |
CuAs2S4(O2F3)4 (mp-556926) | 0.7394 | 0.028 | 5 |
H2RhN2Cl5O (mp-706921) | 0.7226 | 0.929 | 5 |
K2PtN4(ClO4)2 (mp-669540) | 0.6561 | 0.034 | 5 |
Te4As2S(OF6)2 (mp-557791) | 0.7419 | 0.111 | 5 |
CdAs2S2(OF3)4 (mp-558288) | 0.7022 | 0.038 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Se Cl O |
Final Energy/Atom-3.4169 eV |
Corrected Energy-91.6498 eV
-91.6498 eV = -88.8406 eV (uncorrected energy) - 2.8092 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)