Final Magnetic Moment0.139 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.141 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.346 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] |
---|---|---|---|
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 111.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 223.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 223.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 111.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 223.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 223.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 223.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 223.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 111.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 223.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 111.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 223.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 223.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 223.7 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 111.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 111.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 111.8 |
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 |
---|---|---|---|
Y2P4O13 (mp-30321) | 0.6346 | 0.003 | 3 |
Bi(PO3)4 (mp-684096) | 0.6869 | 0.046 | 3 |
K2Si4O9 (mp-558603) | 0.6007 | 0.000 | 3 |
Sb(PO3)4 (mp-673069) | 0.6716 | 0.050 | 3 |
Sn(PO3)3 (mp-26172) | 0.6523 | 0.088 | 3 |
KYb(PO3)4 (mp-616490) | 0.6668 | 0.000 | 4 |
SmP4HO12 (mp-542237) | 0.6719 | 0.000 | 4 |
LiNb(PO3)4 (mp-757788) | 0.6100 | 0.133 | 4 |
Na2UP2O9 (mp-15385) | 0.6714 | 0.000 | 4 |
BiP4HO12 (mp-24348) | 0.6902 | 0.000 | 4 |
Rb2EuGa(SiO3)4 (mp-684467) | 0.1429 | 0.129 | 5 |
Rb2YGa(SiO3)4 (mp-555230) | 0.1135 | 0.000 | 5 |
Rb2TbGa(SiO3)4 (mp-558318) | 0.0775 | 0.000 | 5 |
K2CeAl(SiO3)4 (mp-1019774) | 0.3727 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Gd Ga_d Si O |
Final Energy/Atom-7.7268 eV |
Corrected Energy-651.8556 eV
-651.8556 eV = -618.1457 eV (uncorrected energy) - 33.7099 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)