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 OrderingNon-magnetic |
Formation Energy / Atom-2.575 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.592 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 164.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 164.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 164.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 191.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 119.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 191.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 191.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 164.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 164.1 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 191.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 191.5 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 191.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 191.5 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 164.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 191.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 119.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 191.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 164.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 164.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 119.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 191.5 |
Ge (mp-32) | <1 1 0> | <1 0 -1> | 191.5 |
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 |
---|---|---|---|
Rb3NaTiO4 (mp-560476) | 0.6098 | 0.000 | 4 |
RbP2WO8 (mp-560225) | 0.6132 | 0.000 | 4 |
K3V(PO4)2 (mp-579315) | 0.2519 | 0.000 | 4 |
Na3V2(PO4)3 (mp-777202) | 0.6159 | 0.000 | 4 |
K2Ca3Si3O10 (mp-1019745) | 0.4694 | 0.010 | 4 |
Cr3O8 (mp-557959) | 0.7296 | 0.045 | 2 |
Cr3O8 (mp-715561) | 0.6965 | 0.046 | 2 |
Cr3O8 (mp-782705) | 0.7317 | 0.048 | 2 |
Ba16Nb5N19 (mp-30001) | 0.6036 | 0.000 | 3 |
Cr4P9O32 (mp-504406) | 0.6186 | 0.097 | 3 |
K5V3O10 (mp-556791) | 0.5415 | 0.000 | 3 |
Ca2SiO4 (mp-675299) | 0.5913 | 0.106 | 3 |
Mn(SO4)2 (mp-773972) | 0.6268 | 0.045 | 3 |
Nb2Hg3S(O2F5)2 (mp-541093) | 0.6511 | 0.000 | 5 |
K3Al4P2O8F9 (mp-558240) | 0.6537 | 0.000 | 5 |
NaNb4Tl3P2O17 (mp-556062) | 0.5625 | 0.000 | 5 |
KFePO4F (mp-19558) | 0.6667 | 0.000 | 5 |
Na2SrMg(PO4)2 (mp-1020180) | 0.5728 | 0.000 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7124 | 0.084 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7097 | 0.094 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6804 | 0.090 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.7163 | 0.099 | 6 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.7061 | 0.088 | 6 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.7465 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv In_d P O |
Final Energy/Atom-6.1676 eV |
Corrected Energy-735.7226 eV
-735.7226 eV = -690.7760 eV (uncorrected energy) - 44.9466 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)