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-2.016 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.124 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 257.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 310.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 124.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 213.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 213.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 213.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 110.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 235.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 351.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 335.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 248.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 184.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 107.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 244.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 143.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 183.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 143.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 336.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 175.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 157.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 110.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 335.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.5 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 321.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 235.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 186.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 336.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 186.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 336.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 275.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 191.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 186.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 184.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 221.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 152.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 196.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 117.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 244.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 213.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 298.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 110.5 |
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 |
---|---|---|---|
Na2CoO3 (mp-779078) | 0.3228 | 0.057 | 3 |
Na2VO3 (mp-764060) | 0.3100 | 0.069 | 3 |
Na2CoO3 (mp-773768) | 0.3862 | 0.022 | 3 |
Na2VO3 (mp-780913) | 0.3777 | 0.081 | 3 |
Na3FeO4 (mp-778416) | 0.2836 | 0.008 | 3 |
Li3CrSiO5 (mp-762413) | 0.4723 | 0.095 | 4 |
Li5V3(NiO5)2 (mp-851083) | 0.4503 | 0.132 | 4 |
Li5Mn3(NiO5)2 (mp-773349) | 0.4610 | 0.072 | 4 |
K3NaTh2O6 (mp-17850) | 0.4678 | 0.000 | 4 |
Li3FeSiO5 (mp-762705) | 0.4792 | 0.094 | 4 |
NaTe3 (mp-28478) | 0.7081 | 0.000 | 2 |
Te2Au (mp-20123) | 0.6704 | 0.000 | 2 |
SnP3 (mp-7541) | 0.7220 | 0.008 | 2 |
Te2Au (mp-571547) | 0.5064 | 0.004 | 2 |
BaO (mp-776658) | 0.7256 | 0.020 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7279 | 0.003 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb O |
Final Energy/Atom-5.1473 eV |
Corrected Energy-87.9746 eV
-87.9746 eV = -82.3563 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)