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LiLa8

Alexandria ALEX

Alex-ID: agm005548622 · Space group: C2/m (#12)

Basic Information

Formula
LiLa8
Alex-ID
agm005548622
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.44
ų
Cell a
11.5120
Å
Cell b
6.5348
Å
Cell c
6.1317
Å
α angle
117.95
°
β angle
112.76
°
γ angle
105.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa8
Li
1.00 · 11.1%
La
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-40.8097
eV
Raw total energy
-40.8097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4647
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_77_spg12

Decomposition

La Li

Computed at

2023-05-29 21:11:38.799393

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: agm005548622).

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 agm005548622
data_agm005548622
_cell_length_a     11.51205
_cell_length_b     6.53481
_cell_length_c     6.13165
_cell_angle_alpha  117.95031
_cell_angle_beta   112.76087
_cell_angle_gamma  105.14479
_cell_volume       315.43720
_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 0.00000 1.00000
  La1 La 0.99969 0.70369 0.35184 1.00000
  La2 La 0.00031 0.29631 0.64816 1.00000
  La3 La 0.67799 0.00610 0.70625 1.00000
  La4 La 0.67909 0.34959 0.37770 1.00000
  La5 La 0.65680 0.65779 0.02483 1.00000
  La6 La 0.32091 0.65041 0.62230 1.00000
  La7 La 0.32201 0.99390 0.29375 1.00000
  La8 La 0.34320 0.34221 0.97517 1.00000
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