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LiLaB14

Alexandria ALEX

Alex-ID: agm068893407 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiLaB14
Alex-ID
agm068893407
Elements
3
Sites
32
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
261.66
ų
Cell a
7.3739
Å
Cell b
7.3739
Å
Cell c
7.3739
Å
α angle
132.92
°
β angle
110.91
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaB14
Li
2.00 · 6.3%
La
2.00 · 6.3%
B
28.00 · 87.5%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-209.1238
eV
Raw total energy
-209.1238
eV

Electronic Structure

Indirect band gap
0.3805
eV
Direct band gap
0.7347
eV
DOS at Fermi level
0.5769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_1_spg74

Decomposition

LaB6 LiB3 B

Computed at

2024-12-11 01:25:36

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068893407).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm068893407
data_agm068893407
_cell_length_a     7.37386
_cell_length_b     7.37386
_cell_length_c     7.37386
_cell_angle_alpha  132.91832
_cell_angle_beta   110.90715
_cell_angle_gamma  87.83315
_cell_volume       261.66147
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  La1 La 0.61806 0.75000 0.86806 1.00000
  La2 La 0.38194 0.25000 0.13194 1.00000
  B1 B 0.80762 0.33516 0.47246 1.00000
  B2 B 0.19238 0.66484 0.52754 1.00000
  B3 B 0.36270 0.83516 0.52754 1.00000
  B4 B 0.63730 0.16484 0.47246 1.00000
  B5 B 0.98533 0.85312 0.13221 1.00000
  B6 B 0.01467 0.14688 0.86779 1.00000
  B7 B 0.22091 0.35312 0.86779 1.00000
  B8 B 0.77909 0.64688 0.13221 1.00000
  B9 B 0.24062 0.91128 0.32933 1.00000
  B10 B 0.75938 0.08872 0.67067 1.00000
  B11 B 0.08195 0.41128 0.67067 1.00000
  B12 B 0.91805 0.58872 0.32933 1.00000
  B13 B 0.78547 0.60294 0.49929 1.00000
  B14 B 0.21453 0.71381 0.81747 1.00000
  B15 B 0.60365 0.10294 0.81747 1.00000
  B16 B 0.39635 0.21381 0.49929 1.00000
  B17 B 0.21453 0.39706 0.50071 1.00000
  B18 B 0.78547 0.28619 0.18253 1.00000
  B19 B 0.39635 0.89706 0.18253 1.00000
  B20 B 0.60365 0.78619 0.50071 1.00000
  B21 B 0.37399 0.17078 0.70253 1.00000
  B22 B 0.62601 0.32854 0.79679 1.00000
  B23 B 0.96825 0.67078 0.79679 1.00000
  B24 B 0.03175 0.82854 0.70253 1.00000
  B25 B 0.62601 0.82922 0.29747 1.00000
  B26 B 0.37399 0.67146 0.20321 1.00000
  B27 B 0.03175 0.32922 0.20321 1.00000
  B28 B 0.96825 0.17146 0.29747 1.00000
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