Final Magnetic Moment0.001 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-2.223 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB(HO)3 + CaB3H3O7 + MgBHO3 + H2O |
Band Gap5.536 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 MauguinP2/c [13] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 212.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 288.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 288.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 249.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 288.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 158.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 279.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 279.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 173.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 249.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 260.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 279.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 55.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 237.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 167.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 237.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 237.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 260.2 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 86.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 316.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 279.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 316.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 237.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 237.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 279.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 237.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 279.3 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 237.3 |
BN (mp-984) | <1 0 0> | <1 1 0> | 249.1 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 158.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 222.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 316.4 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 173.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 260.2 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 86.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 316.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 249.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 260.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 167.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 279.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 223.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 288.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 167.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 237.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 279.3 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 86.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 316.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 223.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NiB6(H8O9)2 (mp-743612) | 0.7047 | 0.032 | 4 |
MgB3H15O13 (mp-706339) | 0.7442 | 0.018 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.7438 | 0.011 | 4 |
MgB3H15O13 (mp-24391) | 0.6870 | 0.016 | 4 |
Na2B4H20O17 (mp-707151) | 0.7066 | 0.018 | 4 |
KMg2B12H19O30 (mp-707457) | 0.7425 | 0.009 | 5 |
Rb2CoB12(H2O3)10 (mp-775575) | 0.7236 | 0.008 | 5 |
CaMgB6(HO)22 (mp-720718) | 0.5984 | 0.016 | 5 |
Ca2MgB2H16(CO9)2 (mp-707983) | 0.5860 | 0.026 | 6 |
Ca3SiH30CSO25 (mp-541025) | 0.6936 | 0.017 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Mg_pv B H O |
Final Energy/Atom-6.4051 eV |
Corrected Energy-497.3318 eV
Uncorrected energy = -473.9738 eV
Composition-based energy adjustment (-0.687 eV/atom x 34.0 atoms) = -23.3580 eV
Corrected energy = -497.3318 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)