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La3Br2Cl3

Alexandria ALEX

Alex-ID: agm005572977 · Space group: P1 (#1)

Basic Information

Formula
La3Br2Cl3
Alex-ID
agm005572977
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
522.94
ų
Cell a
5.9143
Å
Cell b
7.5266
Å
Cell c
12.7543
Å
α angle
92.09
°
β angle
86.17
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Br2Cl3
La
6.00 · 37.5%
Br
4.00 · 25.0%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-1.9902
eV/atom
Corrected total energy
-75.6232
eV
Raw total energy
-75.6232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
11.0917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_2_spg8

Decomposition

La7Br12Cl La2Cl5 La

Computed at

2023-06-05 18:09:25.891772

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: agm005572977).

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 agm005572977
data_agm005572977
_cell_length_a     5.91435
_cell_length_b     7.52656
_cell_length_c     12.75429
_cell_angle_alpha  92.09244
_cell_angle_beta   86.17383
_cell_angle_gamma  112.60220
_cell_volume       522.94249
_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
  La1 La 0.80089 0.58767 0.75037 1.00000
  La2 La 0.83314 0.65617 0.04509 1.00000
  La3 La 0.84332 0.67815 0.45564 1.00000
  La4 La 0.19605 0.39927 0.24731 1.00000
  La5 La 0.18952 0.31556 0.95782 1.00000
  La6 La 0.13799 0.34281 0.54317 1.00000
  Br1 Br 0.66873 0.26282 0.92584 1.00000
  Br2 Br 0.83804 0.94248 0.64004 1.00000
  Br3 Br 0.37335 0.72943 0.42294 1.00000
  Br4 Br 0.35796 0.71499 0.06925 1.00000
  Cl1 Cl 0.61775 0.30838 0.56379 1.00000
  Cl2 Cl 0.72747 0.45926 0.25239 1.00000
  Cl3 Cl 0.05618 0.91335 0.87374 1.00000
  Cl4 Cl 0.26781 0.52250 0.75341 1.00000
  Cl5 Cl 0.98600 0.05516 0.12806 1.00000
  Cl6 Cl 0.08581 0.07203 0.37548 1.00000
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