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-3.048 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.059 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 140.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 211.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 164.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 164.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 211.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 164.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 281.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 259.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 70.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 173.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 86.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 140.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 140.2 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 173.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 86.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 211.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 211.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 86.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 211.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 223.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 223.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 281.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 86.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 156.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 156.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 173.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 164.8 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 156.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 281.6 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 211.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 70.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 211.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 156.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 211.2 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 223.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 156.9 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 164.8 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 211.2 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 86.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 140.8 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 111.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 259.9 |
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 |
---|---|---|---|
Sb2(SeO4)3 (mp-779462) | 0.4973 | 0.087 | 3 |
MoPO5 (mp-540534) | 0.5243 | 0.129 | 3 |
Cu2(SO4)3 (mp-768512) | 0.5093 | 0.038 | 3 |
MoPO5 (mvc-9141) | 0.5224 | 0.070 | 3 |
Bi2(PO4)3 (mp-26286) | 0.5217 | 0.083 | 3 |
TiTlPO5 (mp-6706) | 0.1339 | 0.000 | 4 |
RbTiAsO5 (mp-6394) | 0.3334 | 0.000 | 4 |
KTiPO5 (mp-6268) | 0.2180 | 0.000 | 4 |
KVPO5 (mp-19517) | 0.2170 | 0.070 | 4 |
KGePO5 (mp-14383) | 0.2894 | 0.005 | 4 |
Cr3O8 (mp-782705) | 0.6994 | 0.115 | 2 |
KGaPO4F (mp-9332) | 0.3979 | 0.000 | 5 |
K2CoP2WO10 (mp-645301) | 0.3689 | 0.062 | 5 |
RbScAsO4F (mp-15865) | 0.4224 | 0.000 | 5 |
KCrPO4F (mp-19498) | 0.4224 | 0.000 | 5 |
K2NiP2WO10 (mp-566161) | 0.3463 | 0.119 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.7487 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7477 | 0.001 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ti_pv P O |
Final Energy/Atom-7.4881 eV |
Corrected Energy-506.7170 eV
Uncorrected energy = -479.2370 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Corrected energy = -506.7170 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)