material
La4B10O21
ID:
mp-1019894
DOI:
10.17188/1350904
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-3.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaBO3 + La4B14O27 |
Band Gap4.138 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 |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ce4B14O27 (mp-1019597) | 0.7253 | 0.018 | 3 |
| Pr4B10O21 (mp-559104) | 0.1531 | 0.012 | 3 |
| Lu2B4O9 (mp-772781) | 0.7477 | 0.040 | 3 |
| Y(BO2)3 (mp-754903) | 0.7394 | 0.007 | 3 |
| La4B14O27 (mp-645962) | 0.7053 | 0.000 | 3 |
| K2B5H5O11 (mp-707775) | 0.7144 | 0.015 | 4 |
| Ca2B8H2O15 (mp-706291) | 0.6529 | 0.000 | 4 |
| Ca2SiB5H5O14 (mp-850516) | 0.7330 | 0.002 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La B O |
Final Energy/Atom-8.2585 eV |
Corrected Energy-1215.1845 eV
-1215.1845 eV = -1156.1921 eV (uncorrected energy) - 58.9924 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 424159
Submitted by
User remarks:
- Tetralanthanum decaborate
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)