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-0.141 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density0.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB5H7 + B2H5 |
Band Gap4.747 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 282.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 282.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 310.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 108.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 310.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 310.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 248.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 108.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 282.3 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 282.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 296.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 296.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 290.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 310.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.4 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 282.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 248.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 290.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 94.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 124.4 |
Al (mp-134) | <1 1 1> | <0 1 1> | 290.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 216.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 94.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 124.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 124.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 310.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 166.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 282.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 262.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 282.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 296.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 310.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 310.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 108.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 222.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 108.4 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 296.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 222.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 -1> | 282.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 -1> | 282.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 124.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 310.9 |
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 |
---|---|---|---|
Cr(B3H8)2 (mp-567148) | 0.7078 | 0.051 | 3 |
Be(B3H8)2 (mp-722237) | 0.5261 | 0.111 | 3 |
B2H4C (mp-29655) | 0.6767 | 0.158 | 3 |
B5H6Br (mp-30977) | 0.7070 | 0.000 | 3 |
CsB3H8 (mp-28582) | 0.6251 | 0.008 | 3 |
Zn2H10N12O5 (mp-743935) | 0.6970 | 0.412 | 4 |
B2H3 (mp-27876) | 0.6752 | 0.035 | 2 |
B3H5 (mp-569405) | 0.4781 | 0.012 | 2 |
B2H5 (mp-27990) | 0.4271 | 0.000 | 2 |
B3H5 (mp-29721) | 0.6690 | 0.038 | 2 |
B7H10 (mp-27820) | 0.6313 | 0.032 | 2 |
InH8C8N4Cl7 (mp-736446) | 0.7450 | 1.103 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H |
Final Energy/Atom-4.4554 eV |
Corrected Energy-285.1458 eV
-285.1458 eV = -285.1458 eV (uncorrected energy)
|
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)