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BiAsCl

Alexandria ALEX

Alex-ID: agm005677903 · Space group: P2_1/c (#14)

Basic Information

Formula
BiAsCl
Alex-ID
agm005677903
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
357.44
ų
Cell a
5.4255
Å
Cell b
8.6495
Å
Cell c
7.6396
Å
α angle
94.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiAsCl
Bi
4.00 · 33.3%
As
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.6338
eV/atom
Corrected total energy
-46.7433
eV
Raw total energy
-46.7433
eV

Electronic Structure

Indirect band gap
1.1955
eV
Direct band gap
1.4497
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8753_spg14

Decomposition

Bi As BiCl3

Computed at

2023-06-17 04:20:05.812897

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: agm005677903).

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 agm005677903
data_agm005677903
_cell_length_a     5.42547
_cell_length_b     8.64953
_cell_length_c     7.63964
_cell_angle_alpha  94.43568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.43778
_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
  Bi1 Bi 0.55160 0.23005 0.66952 1.00000
  Bi2 Bi 0.05160 0.76995 0.83048 1.00000
  Bi3 Bi 0.44840 0.76995 0.33048 1.00000
  Bi4 Bi 0.94840 0.23005 0.16952 1.00000
  As1 As 0.19228 0.97092 0.57366 1.00000
  As2 As 0.30772 0.97092 0.07366 1.00000
  As3 As 0.80772 0.02908 0.42634 1.00000
  As4 As 0.69228 0.02908 0.92634 1.00000
  Cl1 Cl 0.99416 0.64004 0.22145 1.00000
  Cl2 Cl 0.50584 0.64004 0.72145 1.00000
  Cl3 Cl 0.00584 0.35996 0.77855 1.00000
  Cl4 Cl 0.49416 0.35996 0.27855 1.00000
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