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 OrderingNon-magnetic |
Formation Energy / Atom-3.247 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa4B14O27 + LaBO3 |
Band Gap4.139 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 |
sign indicates spin ↑ ↓
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 1 0> | 279.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 279.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 70.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 209.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 279.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 209.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 279.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 159.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 279.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 209.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 279.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 139.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 143.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 279.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 279.8 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 279.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 279.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 279.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 279.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 143.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 143.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 279.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 209.9 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 191.7 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 279.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 209.9 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 209.9 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 191.7 |
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 |
---|---|---|---|
NdZn(BO2)5 (mp-15519) | 0.6754 | 0.006 | 4 |
Ca2B8H2O15 (mp-706291) | 0.6135 | 0.000 | 4 |
Rb4Ge3B6O17 (mp-1020896) | 0.6988 | 0.000 | 4 |
LaZn(BO2)5 (mp-1019968) | 0.6666 | 0.005 | 4 |
CeZn(BO2)5 (mp-21667) | 0.6636 | 0.004 | 4 |
Pr4B10O21 (mp-559104) | 0.1369 | 0.012 | 3 |
Dy2B4O9 (mp-16600) | 0.6062 | 0.018 | 3 |
Er2B4O9 (mp-756914) | 0.6127 | 0.022 | 3 |
Ho2B4O9 (mp-768301) | 0.6140 | 0.031 | 3 |
Lu2B4O9 (mp-772781) | 0.6108 | 0.040 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: La B O |
Final Energy/Atom-8.2580 eV |
Corrected Energy-1215.1092 eV
-1215.1092 eV = -1156.1168 eV (uncorrected energy) - 58.9924 eV (MP Anion Correction)
|
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)