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-1.825 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.394 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 MauguinPbca [61] |
Hall-P 2ac 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 321.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 321.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 257.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 321.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 321.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 114.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 321.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 321.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 131.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 321.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 321.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 193.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 257.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 228.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 321.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 321.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 321.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 128.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 64.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 193.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 321.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 193.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 193.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 257.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 321.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 257.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 257.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 257.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 257.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 321.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 321.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 321.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 321.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 128.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 321.9 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 114.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 321.9 |
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 |
---|---|---|---|
Na5NiO4 (mp-32318) | 0.4024 | 0.000 | 3 |
Na5GaO4 (mp-7656) | 0.4007 | 0.000 | 3 |
K5YO4 (mp-769176) | 0.3989 | 0.000 | 3 |
Na3VO3 (mp-778222) | 0.4017 | 0.073 | 3 |
Li5BO4 (mp-768960) | 0.3905 | 0.024 | 3 |
KNa2GaO3 (mp-17785) | 0.5234 | 0.000 | 4 |
Na2Li2CoO4 (mp-763254) | 0.5167 | 0.081 | 4 |
CsK4TlO4 (mp-562074) | 0.2025 | 0.000 | 4 |
KNa2FeO3 (mp-541002) | 0.5047 | 0.008 | 4 |
CsK4GaO4 (mp-14429) | 0.5048 | 0.000 | 4 |
Re2P5 (mp-27736) | 0.7136 | 0.000 | 2 |
Re6P13 (mp-22437) | 0.7218 | 0.005 | 2 |
In4Te3 (mp-617281) | 0.7465 | 0.000 | 2 |
P3Ru (mp-28400) | 0.7062 | 0.000 | 2 |
Tl4S3 (mp-2753) | 0.6353 | 0.009 | 2 |
Li2CoPO4F (mp-770624) | 0.6499 | 0.150 | 5 |
Li2FePO4F (mp-763742) | 0.6156 | 0.099 | 5 |
Li2MnPO4F (mp-771918) | 0.6083 | 0.022 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.5938 | 0.120 | 5 |
Li2CrPO4F (mp-763733) | 0.6312 | 0.031 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Ga_d O |
Final Energy/Atom-4.4621 eV |
Corrected Energy-378.9547 eV
Uncorrected energy = -356.9707 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -378.9547 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)