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-2.003 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. |
Density2.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.003 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
Ni (mp-23) | <1 0 0> | <0 1 0> | 147.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 194.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 255.7 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 192.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 192.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 147.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 127.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 255.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 147.0 |
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 |
---|---|---|---|
Fe2P3O13 (mp-697819) | 0.5567 | 0.519 | 3 |
Sb2P5O16 (mp-25946) | 0.5477 | 0.006 | 3 |
CdS2O7 (mp-17586) | 0.5817 | 0.000 | 3 |
Mn(PO3)5 (mp-850470) | 0.5759 | 0.061 | 3 |
P4WO13 (mp-761353) | 0.5296 | 0.053 | 3 |
Cs2GaP3O10 (mp-562504) | 0.5845 | 0.000 | 4 |
LiSn2P5O16 (mp-757964) | 0.5273 | 0.100 | 4 |
Na2Si(S2O7)3 (mp-1020159) | 0.1534 | 0.000 | 4 |
LiB(S2O7)2 (mp-1020060) | 0.4311 | 0.000 | 4 |
Li2Ge(S2O7)3 (mp-1080241) | 0.4629 | 0.000 | 4 |
Li2V2P7HO24 (mp-779872) | 0.6617 | 0.043 | 5 |
LiV2S2(O4F3)2 (mp-769600) | 0.5120 | 0.050 | 5 |
LiAlS3(Cl2O3)2 (mp-556310) | 0.5735 | 0.026 | 5 |
SbP2SN3Cl10 (mp-648469) | 0.5916 | 0.044 | 5 |
Cs2SiP4(HO7)2 (mp-697078) | 0.6290 | 0.000 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6662 | 0.030 | 6 |
NaH3C4S4(OF)12 (mp-709432) | 0.6759 | 0.169 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7270 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6600 | 0.118 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ge_d S O |
Final Energy/Atom-5.9109 eV |
Corrected Energy-779.0823 eV
Uncorrected energy = -709.3023 eV
Composition-based energy adjustment (-0.503 eV/atom x 24.0 atoms) = -12.0720 eV
Composition-based energy adjustment (-0.687 eV/atom x 84.0 atoms) = -57.7080 eV
Corrected energy = -779.0823 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)