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-1.316 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.665 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 293.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 167.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 167.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 293.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 195.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 195.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 167.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 97.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 97.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 293.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 293.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 160.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 167.6 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 293.7 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 293.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 293.7 |
Au (mp-81) | <1 1 0> | <0 0 1> | 97.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 293.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 195.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 195.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 293.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 167.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 195.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 293.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 195.8 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 293.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 293.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 160.4 |
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 |
---|---|---|---|
Cs3Nb2S11 (mp-669313) | 0.1643 | 0.000 | 3 |
Rb3Nb2S11 (mp-541745) | 0.1167 | 0.000 | 3 |
Cs3Ta2S11 (mp-556091) | 0.1895 | 0.000 | 3 |
K3Nb2S11 (mp-680410) | 0.4179 | 0.000 | 3 |
K3Ta2S11 (mp-680400) | 0.4256 | 0.001 | 3 |
K3Nb2AsSe11 (mp-542545) | 0.7011 | 0.000 | 4 |
Rb3Nb2AsSe11 (mp-683902) | 0.7078 | 0.000 | 4 |
Rb2BaNb2Se11 (mp-571293) | 0.4683 | 0.000 | 4 |
Ba2YSn2F11 (mvc-9413) | 0.5962 | 0.078 | 4 |
BaCaSnF7 (mvc-10422) | 0.6509 | 0.132 | 4 |
MoF4 (mvc-13531) | 0.7472 | 0.043 | 2 |
XeF6 (mp-641661) | 0.7218 | 0.007 | 2 |
XeF6 (mp-560366) | 0.7245 | 0.000 | 2 |
UTa2S6Cl6O (mp-866812) | 0.7203 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ta_pv S |
Final Energy/Atom-5.3697 eV |
Corrected Energy-365.7906 eV
Uncorrected energy = -343.6586 eV
Composition-based energy adjustment (-0.503 eV/atom x 44.0 atoms) = -22.1320 eV
Corrected energy = -365.7906 eV
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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)