material

La4B10O21
ID:

mp-1019894
DOI:

10.17188/1350904

Tags: Tetralanthanum decaborate High pressure experimental phase

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.244 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 eV

The 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.

Density
4.79 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
La4B14O27 + LaBO3
Band Gap
4.139 eV

In 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.

Space Group

Hermann Mauguin
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
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
Up to 50 entries displayed.
†minimal coincident interface area.

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce4B14O27 (mp-1019597) 0.7253 0.000 3
Pr4B10O21 (mp-559104) 0.1531 0.012 3
Lu2B4O9 (mp-772781) 0.7477 0.040 3
Y(BO2)3 (mp-754903) 0.7394 0.008 3
La4B14O27 (mp-645962) 0.7053 0.000 3
K2B5H5O11 (mp-707775) 0.7144 0.012 4
Ca2B8H2O15 (mp-706291) 0.6529 0.000 4
Ca2SiB5H5O14 (mp-850516) 0.7330 0.003 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP 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)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 424159
Submitted by
User remarks:
  • Tetralanthanum decaborate
  • High pressure experimental phase

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)