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-2.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaHO + Na3VO4 |
Band Gap3.967 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 281.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 230.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 253.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 230.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 317.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 206.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 307.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 275.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 275.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 275.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 317.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 99.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 68.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 206.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 190.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 298.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 253.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 317.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 126.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 230.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 307.2 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 281.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 281.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 230.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 137.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 99.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 275.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 275.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 206.4 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 103.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 253.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 317.2 |
C (mp-66) | <1 0 0> | <0 1 1> | 281.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 253.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 298.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 275.7 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 93.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 99.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 99.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 153.6 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 298.8 |
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 |
---|---|---|---|
K2SeO4 (mp-5226) | 0.7202 | 0.000 | 3 |
K2CrO4 (mp-775274) | 0.7385 | 0.016 | 3 |
K2PSe3 (mp-31314) | 0.6578 | 0.000 | 3 |
Ga(SbBr)4 (mp-567352) | 0.7426 | 0.015 | 3 |
K2SeO4 (mp-557025) | 0.7217 | 0.000 | 3 |
Na2Ca(SO4)2 (mp-6397) | 0.6767 | 0.000 | 4 |
Rb5SiHO5 (mp-861513) | 0.6825 | 0.000 | 4 |
UTl2Cr2O10 (mp-641100) | 0.6619 | 0.030 | 4 |
UTl2(MoO5)2 (mp-641097) | 0.6172 | 0.000 | 4 |
Cs2U2Mo3O16 (mp-700135) | 0.6621 | 0.005 | 4 |
RbUSO6F (mp-560102) | 0.7171 | 0.000 | 5 |
K3WS3ClO (mp-565818) | 0.7045 | 0.168 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv H O |
Final Energy/Atom-5.4794 eV |
Corrected Energy-261.8680 eV
-261.8680 eV = -241.0942 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)