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La7BCl12

Alexandria ALEX

Alex-ID: agm005776840 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7BCl12
Alex-ID
agm005776840
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
641.86
ų
Cell a
10.0911
Å
Cell b
9.2066
Å
Cell c
9.2066
Å
α angle
107.44
°
β angle
111.43
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7BCl12
La
7.00 · 35.0%
B
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-2.3204
eV/atom
Corrected total energy
-102.6236
eV
Raw total energy
-102.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.6817
Total magnetisation
-1.4708
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

La2Cl5 La4B4Cl5 La

Computed at

2023-07-15 13:13:37.954354

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: agm005776840).

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 agm005776840
data_agm005776840
_cell_length_a     10.09105
_cell_length_b     9.20657
_cell_length_c     9.20657
_cell_angle_alpha  107.44387
_cell_angle_beta   111.42956
_cell_angle_gamma  111.42956
_cell_volume       641.85685
_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 0.11721 0.79558 0.08703 1.00000
  La2 La 0.96982 0.08703 0.29145 1.00000
  La3 La 0.67837 0.70855 0.79558 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.32163 0.29145 0.20442 1.00000
  La6 La 0.03018 0.91297 0.70855 1.00000
  La7 La 0.88279 0.20442 0.91297 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.21528 0.52733 0.13625 1.00000
  Cl2 Cl 0.92097 0.13625 0.60892 1.00000
  Cl3 Cl 0.61747 0.78050 0.09061 1.00000
  Cl4 Cl 0.47313 0.09061 0.31010 1.00000
  Cl5 Cl 0.31205 0.39108 0.52733 1.00000
  Cl6 Cl 0.16303 0.68990 0.78050 1.00000
  Cl7 Cl 0.83697 0.31010 0.21950 1.00000
  Cl8 Cl 0.68795 0.60892 0.47267 1.00000
  Cl9 Cl 0.52687 0.90939 0.68990 1.00000
  Cl10 Cl 0.38253 0.21950 0.90939 1.00000
  Cl11 Cl 0.07903 0.86375 0.39108 1.00000
  Cl12 Cl 0.78472 0.47267 0.86375 1.00000
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