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-1.746 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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 ToAl2(SeO4)3 |
Band Gap2.647 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 261.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 130.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 130.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 130.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 261.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 130.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 150.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 261.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 263.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 131.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 229.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 130.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 212.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 306.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 229.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 76.5 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 106.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 107.2 |
C (mp-66) | <1 1 1> | <0 1 1> | 130.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.0 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 150.9 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 106.3 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 150.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 306.0 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 261.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 76.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 106.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 130.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 150.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 212.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 263.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 306.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 153.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 306.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 261.9 |
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 |
---|---|---|---|
Fe2(MoO4)3 (mp-705435) | 0.2798 | 0.000 | 3 |
In2(WO4)3 (mp-694318) | 0.2438 | 0.055 | 3 |
In2(MoO4)3 (mp-705134) | 0.2808 | 0.000 | 3 |
Cr2(MoO4)3 (mp-704707) | 0.2363 | 0.000 | 3 |
Fe2(MoO4)3 (mp-704851) | 0.2541 | 0.002 | 3 |
Mn7Co(PO4)12 (mp-762148) | 0.2662 | 0.079 | 4 |
Mn7V(PO4)12 (mp-773374) | 0.2671 | 0.059 | 4 |
Mn7Cr(PO4)12 (mp-778074) | 0.2784 | 0.080 | 4 |
Mn7Sb(PO4)12 (mp-776832) | 0.2926 | 0.057 | 4 |
TiMn7(PO4)12 (mp-778073) | 0.2769 | 0.065 | 4 |
Cr5O12 (mp-773920) | 0.2580 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.5487 | 0.018 | 2 |
Nb2O5 (mp-776896) | 0.5223 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.5776 | 0.026 | 2 |
V5O12 (mp-778252) | 0.4172 | 0.024 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.5177 | 0.041 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.5787 | 0.084 | 5 |
Na2Sc4Zn2(MoO4)9 (mp-694985) | 0.5729 | 0.002 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.5599 | 0.002 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.5329 | 0.038 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7137 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.7306 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.7285 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Se O |
Final Energy/Atom-5.8002 eV |
Corrected Energy-428.1232 eV
-428.1232 eV = -394.4133 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)