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La4BCl5

Alexandria ALEX

Alex-ID: agm013936045 · Space group: Cmmm (#65)

Basic Information

Formula
La4BCl5
Alex-ID
agm013936045
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
318.43
ų
Cell a
9.4810
Å
Cell b
9.4810
Å
Cell c
8.3077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4BCl5
La
4.00 · 40.0%
B
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.9581
eV/atom
Corrected total energy
-52.2373
eV
Raw total energy
-52.2373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1298
eV
DOS at Fermi level
4.4904
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

La2Cl5 La4B4Cl5 La

Computed at

2024-09-25 16:59:06.682963

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: agm013936045).

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 agm013936045
data_agm013936045
_cell_length_a     9.48097
_cell_length_b     9.48097
_cell_length_c     8.30769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.75971
_cell_volume       318.43365
_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 0.14227 0.85773 0.00000 1.00000
  La2 La 0.50000 0.50000 0.77384 1.00000
  La3 La 0.85773 0.14227 0.00000 1.00000
  La4 La 0.50000 0.50000 0.22616 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.65923 0.34077 0.75893 1.00000
  Cl2 Cl 0.65923 0.34077 0.24107 1.00000
  Cl3 Cl 0.34077 0.65923 0.75893 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
  Cl5 Cl 0.34077 0.65923 0.24107 1.00000
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