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-0.324 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density1.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBH6N + B6H10N + BN |
Band Gap3.858 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 1> | 169.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 229.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 229.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 169.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 169.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 147.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 167.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 205.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 169.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 147.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 147.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 102.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 229.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 229.7 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 167.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 147.9 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 147.9 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 147.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 121.2 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 147.9 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 154.1 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 229.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 169.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 169.2 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 229.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 154.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 169.2 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 167.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 121.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 229.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 121.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 -1> | 147.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 229.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 121.2 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 147.9 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 229.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 169.2 |
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 |
---|---|---|---|
CsB9H14 (mp-27590) | 0.6122 | 0.064 | 3 |
B5H9N (mp-27893) | 0.3091 | 0.073 | 3 |
Be(B3H8)2 (mp-722237) | 0.6981 | 0.111 | 3 |
B2H4C (mp-29655) | 0.7331 | 0.158 | 3 |
B9H11C2 (mp-28052) | 0.6373 | 0.050 | 3 |
CSe(ClF)3 (mp-647549) | 0.7352 | 0.114 | 4 |
B3H5 (mp-569405) | 0.6668 | 0.012 | 2 |
B3H5 (mp-29721) | 0.7180 | 0.038 | 2 |
B10H13 (mp-706664) | 0.7374 | 0.005 | 2 |
B5H7 (mp-706630) | 0.7260 | 0.000 | 2 |
LiCuH4Cl3O2 (mp-722280) | 0.7147 | 0.012 | 5 |
AgB10H26C6N (mp-738633) | 0.7034 | 0.117 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H N |
Final Energy/Atom-5.0426 eV |
Corrected Energy-365.9543 eV
Uncorrected energy = -363.0663 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -365.9543 eV
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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)