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-1.613 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.655 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaB5(H2O5)2 + B(HO)3 + MgBHO3 + H2O |
Band Gap3.223 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 1 0> | 296.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 152.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 296.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 111.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 111.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 116.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 98.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 111.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 296.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 156.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 -1> | 156.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 232.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 111.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 192.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 296.4 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 152.5 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 192.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 111.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 116.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 111.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 -1> | 184.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 296.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 116.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 222.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 111.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 111.3 |
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 |
---|---|---|---|
Ag2H4(SO4)3 (mp-860963) | 0.6614 | 0.000 | 4 |
P2H4PbO8 (mp-733929) | 0.7065 | 0.049 | 4 |
VH10SO10 (mp-743989) | 0.7166 | 0.022 | 4 |
H2SeNO4 (mp-696482) | 0.7351 | 0.336 | 4 |
BH5C4(N2O)2 (mp-706227) | 0.6871 | 0.880 | 5 |
Li4CrP6(H4O11)2 (mp-762858) | 0.5575 | 0.080 | 5 |
Na2ZnP2(H5O6)2 (mp-707459) | 0.6745 | 0.016 | 5 |
CsCuP3H8O13 (mp-697523) | 0.6667 | 0.037 | 5 |
LiCrP3H8O13 (mp-849250) | 0.6359 | 0.092 | 5 |
V2As3H17C4N8O17 (mp-746324) | 0.7412 | 0.090 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7190 | 0.048 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mg_pv B H O |
Final Energy/Atom-5.9371 eV |
Corrected Energy-739.9045 eV
-739.9045 eV = -700.5763 eV (uncorrected energy) - 39.3282 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)