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-2.471 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2P2H2O7 + NaPO3 |
Band Gap5.122 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 172.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 123.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 246.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 87.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 259.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 262.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 246.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 262.9 |
Al (mp-134) | <1 0 0> | <0 1 1> | 246.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 259.2 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 246.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 187.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 87.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 123.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 259.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 187.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 259.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 172.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 259.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 172.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 259.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 172.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 259.2 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 1> | 246.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 87.6 |
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 |
---|---|---|---|
V2Bi4O11 (mp-743557) | 0.6630 | 0.100 | 3 |
Hg3SeO6 (mp-676169) | 0.7125 | 0.559 | 3 |
BaGeO3 (mp-676865) | 0.6483 | 0.460 | 3 |
LiMn3P3O11 (mp-849446) | 0.6519 | 0.057 | 4 |
VP2(HO)6 (mp-735524) | 0.6240 | 0.146 | 4 |
CdH2SeO5 (mp-721583) | 0.6189 | 0.000 | 4 |
Hg2P2H4O9 (mp-757608) | 0.5162 | 0.014 | 4 |
K3Yb(SO4)3 (mp-662565) | 0.6058 | 0.536 | 4 |
Na3Zn4As3H12O19 (mp-850445) | 0.6693 | 0.017 | 5 |
CuH20S2(NO7)2 (mp-722963) | 0.6123 | 0.281 | 5 |
Ca3Be2P4(HO2)10 (mp-707838) | 0.6557 | 0.011 | 5 |
Li2MnH4(SO5)2 (mp-772273) | 0.6151 | 0.057 | 5 |
Ca3Be2P4(HO2)10 (mp-707876) | 0.6330 | 0.011 | 5 |
KNaZr2Be(PO4)4 (mp-684950) | 0.7312 | 0.936 | 6 |
NaH2CSO4F3 (mp-601202) | 0.7032 | 0.162 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O |
Final Energy/Atom-6.3244 eV |
Corrected Energy-618.3620 eV
-618.3620 eV = -581.8429 eV (uncorrected energy) - 36.5191 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)