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-2.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa10B18H6O35 + Na2B3HO6 + H2O |
Band Gap4.692 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 292.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 164.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 292.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 292.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 164.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 292.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 164.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 195.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 195.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 292.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 292.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 164.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 292.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 191.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 164.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 292.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 292.5 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 97.5 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 191.1 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 164.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 292.5 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 164.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 195.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 195.0 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 164.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(B2O5)3 (mp-868019) | 0.6572 | 0.713 | 3 |
Na2B4H8O11 (mp-706655) | 0.4204 | 0.001 | 4 |
K2B4H8O11 (mp-721901) | 0.6381 | 0.000 | 4 |
Li2B4H4O9 (mp-604459) | 0.6523 | 0.010 | 4 |
NaB2HO4 (mp-706489) | 0.4724 | 0.011 | 4 |
Na2B5H3O10 (mp-720312) | 0.6274 | 0.003 | 4 |
NaCaB5(H5O7)2 (mp-707788) | 0.5603 | 0.007 | 5 |
KPH3NO3 (mp-706676) | 0.7172 | 0.071 | 5 |
CsNaB4H12O13 (mp-542533) | 0.6425 | 0.009 | 5 |
Na3CuB8H17O23 (mp-722906) | 0.6178 | 0.020 | 5 |
P3H22C3N9O11 (mp-720461) | 0.7045 | 0.026 | 5 |
VH20C2S2N6O13 (mp-744098) | 0.6741 | 0.061 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7265 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B H O |
Final Energy/Atom-6.5976 eV |
Corrected Energy-1275.7532 eV
-1275.7532 eV = -1213.9516 eV (uncorrected energy) - 61.8015 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)