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 OrderingFiM |
Formation Energy / Atom-0.319 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.947 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. |
Density1.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS(ClO)2 + N2O + SO3 + NO2 |
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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 269.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 92.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 269.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 92.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 92.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 284.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 213.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 265.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 213.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 92.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 276.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 284.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 184.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 184.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 92.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 -1> | 255.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 265.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 89.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 265.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 269.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 276.4 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 213.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 284.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 284.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 213.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 213.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 269.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 142.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 89.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 92.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 213.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 89.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 142.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 133.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 284.9 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 184.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 284.9 |
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 |
---|---|---|---|
Se2NCl5 (mp-29124) | 0.5888 | 0.161 | 3 |
TlNO2 (mp-676400) | 0.5447 | 0.066 | 3 |
VOF3 (mp-765770) | 0.6377 | 0.021 | 3 |
HNF2 (mp-707160) | 0.5845 | 0.553 | 3 |
Se2NCl3 (mp-571134) | 0.6405 | 0.180 | 3 |
CsLi2(H2N)3 (mp-643288) | 0.5821 | 0.499 | 4 |
KLi2(HO)3 (mp-23945) | 0.7221 | 0.484 | 4 |
HSO3F (mp-643794) | 0.6287 | 0.577 | 4 |
VH6(OF)3 (mp-643561) | 0.7065 | 1.155 | 4 |
CaB12(H3O2)4 (mp-699475) | 0.6970 | 0.883 | 4 |
ClO2 (mp-23207) | 0.4901 | 0.000 | 2 |
SO2 (mp-27726) | 0.6851 | 0.000 | 2 |
SeBr (mp-570589) | 0.7001 | 0.006 | 2 |
SBr (mp-28099) | 0.6845 | 0.000 | 2 |
SCl2 (mp-28128) | 0.7034 | 0.053 | 2 |
S (mp-608100) | 0.5196 | 0.440 | 1 |
O2 (mp-560602) | 0.5911 | 0.411 | 1 |
S (mp-655141) | 0.5143 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S N Cl O |
Final Energy/Atom-4.8745 eV |
Corrected Energy-141.4743 eV
-141.4743 eV = -136.4848 eV (uncorrected energy) - 4.9895 eV (MP Anion Correction)
|
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)