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-0.359 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.907 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 248.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 110.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 220.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 220.4 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 248.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 248.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 110.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 220.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 248.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 110.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 124.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 220.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 220.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 110.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 110.2 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 110.2 |
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 |
---|---|---|---|
Rb2In2Sb3 (mp-21760) | 0.1859 | 0.000 | 3 |
Cs2In2Sb3 (mp-21835) | 0.2249 | 0.000 | 3 |
K2Al2Sb3 (mp-17886) | 0.1699 | 0.000 | 3 |
K2In2Sb3 (mp-579637) | 0.3161 | 0.000 | 3 |
K2Ga2As3 (mp-15432) | 0.2713 | 0.000 | 3 |
BaLi4NiO4 (mp-776790) | 0.7466 | 0.052 | 4 |
K2Li3MnO4 (mp-773442) | 0.7465 | 0.033 | 4 |
KLiNiO2 (mp-776912) | 0.6896 | 0.066 | 4 |
EuCu2SnS4 (mp-555984) | 0.6564 | 0.033 | 4 |
LiCaAlN2 (mp-1020031) | 0.7375 | 0.000 | 4 |
MgSi2 (mp-1073470) | 0.6941 | 0.244 | 2 |
MgSi2 (mp-1073530) | 0.7090 | 0.267 | 2 |
MgSi2 (mp-1073528) | 0.5653 | 0.185 | 2 |
Mg5Si6 (mp-1075403) | 0.7023 | 0.245 | 2 |
Mg5Si9 (mp-1075674) | 0.7030 | 0.233 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ga_d Sb |
Final Energy/Atom-3.3108 eV |
Corrected Energy-185.4024 eV
-185.4024 eV = -185.4024 eV (uncorrected energy)
|
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)