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-1.865 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Sb4O7 + Na3SbO3 |
Band Gap2.768 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 261.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 74.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 91.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 261.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 186.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 298.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 298.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 111.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 335.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 145.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 186.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 274.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 335.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 111.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 183.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 296.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 274.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 335.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 274.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 335.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 298.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 298.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 261.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 335.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 118.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 274.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 223.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 237.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 261.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 274.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 335.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 111.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 298.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 274.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 91.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 186.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 261.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 183.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 186.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 197.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCoN2 (mvc-11274) | 0.5592 | 0.627 | 3 |
Li2TeO3 (mp-27231) | 0.5931 | 0.000 | 3 |
NaAsO2 (mp-3468) | 0.5830 | 0.000 | 3 |
Cu3SbS3 (mp-554272) | 0.5860 | 0.026 | 3 |
NaAsO2 (mp-556145) | 0.5935 | 0.002 | 3 |
Li3V(BO3)2 (mp-779831) | 0.7295 | 0.052 | 4 |
Li3B2SbO6 (mp-770402) | 0.7228 | 0.051 | 4 |
LiCoBO3 (mp-770007) | 0.7208 | 0.181 | 4 |
LiBSbO3 (mp-756853) | 0.6864 | 0.092 | 4 |
Li3Bi(BO3)2 (mp-768738) | 0.6913 | 0.057 | 4 |
CuS2 (mp-684604) | 0.6974 | 0.100 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb O |
Final Energy/Atom-5.3477 eV |
Corrected Energy-182.3620 eV
-182.3620 eV = -171.1254 eV (uncorrected energy) - 11.2366 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)