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-2.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density1.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa10B18H6O35 + NaB3H4O7 + H2O |
Band Gap4.566 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) | <0 0 1> | <0 0 1> | 196.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 327.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 327.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 249.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 249.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 145.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 196.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 327.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 177.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 145.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 261.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.4 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 249.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 180.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 261.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 196.5 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 177.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 327.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 327.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 131.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 261.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 327.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 327.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 138.6 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 177.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 261.9 |
Au (mp-81) | <1 1 1> | <1 1 0> | 180.0 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 138.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 327.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 131.0 |
C (mp-48) | <1 0 0> | <0 1 1> | 249.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 261.9 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 180.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 138.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 327.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 180.0 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 249.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 327.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 177.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 327.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(B2O5)3 (mp-868019) | 0.6640 | 0.713 | 3 |
Hg2SeO5 (mp-30123) | 0.7490 | 0.000 | 3 |
CrH6SO7 (mp-745180) | 0.6519 | 0.026 | 4 |
Na3B5H4O11 (mp-720296) | 0.4204 | 0.005 | 4 |
NaB3H4O7 (mp-720642) | 0.6444 | 0.000 | 4 |
Li2B4H4O9 (mp-604459) | 0.5663 | 0.010 | 4 |
NaB2HO4 (mp-706489) | 0.5399 | 0.011 | 4 |
NaCaB5(H5O7)2 (mp-707788) | 0.5465 | 0.007 | 5 |
SnH16C4(NO4)3 (mp-985670) | 0.6609 | 0.136 | 5 |
CsNaB4H12O13 (mp-542533) | 0.6365 | 0.009 | 5 |
P3H22C3N9O11 (mp-720461) | 0.6941 | 0.026 | 5 |
VH16C4(NO4)3 (mp-743919) | 0.6146 | 0.065 | 5 |
VH20C2S2N6O13 (mp-744098) | 0.5617 | 0.061 | 6 |
Sn2H10C4N2O9F2 (mp-738663) | 0.7112 | 0.046 | 6 |
Mg3B2H9SO13F (mp-707774) | 0.6954 | 0.402 | 6 |
V2As3H17C4N8O17 (mp-746324) | 0.6524 | 0.089 | 6 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.6816 | 0.047 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv B H O |
Final Energy/Atom-6.1803 eV |
Corrected Energy-648.9268 eV
-648.9268 eV = -618.0260 eV (uncorrected energy) - 30.9008 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)