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-2.623 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. |
Density2.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKB5(H2O3)4 + K5B19O31 + K4B10H4O19 |
Band Gap5.364 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 307.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 216.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 307.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 307.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 216.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 61.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 244.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 307.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 307.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 122.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 245.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 61.5 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 216.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 307.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 307.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 307.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 216.8 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 216.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 61.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 245.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 307.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 307.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 307.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 307.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 307.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 307.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 307.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 245.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 245.8 |
C (mp-48) | <1 0 1> | <0 1 1> | 160.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 307.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 108.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 307.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 307.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 307.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 244.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 245.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 245.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 307.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 61.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 61.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 184.4 |
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 |
---|---|---|---|
Ce4B14O27 (mp-1019597) | 0.5255 | 0.018 | 3 |
Bi3B5O12 (mp-23549) | 0.6332 | 0.000 | 3 |
YB5O9 (mp-768961) | 0.4229 | 0.000 | 3 |
La4B14O27 (mp-645962) | 0.5036 | 0.000 | 3 |
LaB5O9 (mp-30926) | 0.4413 | 0.000 | 3 |
Ba2Li(BO2)5 (mp-6075) | 0.6370 | 0.000 | 4 |
B5H2Pb2O11 (mp-707942) | 0.6429 | 0.047 | 4 |
CrB3(HO3)3 (mp-780501) | 0.5958 | 0.051 | 4 |
K2B5H5O11 (mp-707775) | 0.5631 | 0.015 | 4 |
B3H3SeO9 (mp-778385) | 0.6460 | 0.024 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.7168 | 0.002 | 5 |
LiCrB3(HO3)3 (mp-779835) | 0.7270 | 0.098 | 5 |
LiMnB3(HO3)3 (mp-779852) | 0.7154 | 0.117 | 5 |
LiB3P(HO3)3 (mp-850414) | 0.6859 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv B H O |
Final Energy/Atom-7.1695 eV |
Corrected Energy-633.1408 eV
-633.1408 eV = -602.2401 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)