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B2AsCl2

Alexandria ALEX

Alex-ID: agm005259519 · Space group: P-1 (#2)

Basic Information

Formula
B2AsCl2
Alex-ID
agm005259519
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
562.18
ų
Cell a
7.4208
Å
Cell b
7.6107
Å
Cell c
11.6412
Å
α angle
99.14
°
β angle
101.80
°
γ angle
114.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2AsCl2
B
8.00 · 40.0%
As
4.00 · 20.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.6780
eV/atom
Corrected total energy
-95.6076
eV
Raw total energy
-95.6076
eV

Electronic Structure

Indirect band gap
3.4310
eV
Direct band gap
3.4546
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1093_spg2

Decomposition

B6As As BCl3

Computed at

2023-05-08 00:48:44.255280

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: agm005259519).

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 agm005259519
data_agm005259519
_cell_length_a     7.42085
_cell_length_b     7.61069
_cell_length_c     11.64121
_cell_angle_alpha  99.13665
_cell_angle_beta   101.80052
_cell_angle_gamma  114.70525
_cell_volume       562.17984
_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
  B1 B 0.14859 0.76163 0.71100 1.00000
  B2 B 0.85141 0.23837 0.28900 1.00000
  B3 B 0.10552 0.71713 0.84855 1.00000
  B4 B 0.89448 0.28287 0.15145 1.00000
  B5 B 0.89693 0.72603 0.64547 1.00000
  B6 B 0.10307 0.27397 0.35453 1.00000
  B7 B 0.05519 0.89535 0.78893 1.00000
  B8 B 0.94481 0.10465 0.21107 1.00000
  As1 As 0.78079 0.65750 0.79921 1.00000
  As2 As 0.21921 0.34250 0.20079 1.00000
  As3 As 0.91630 0.46280 0.68621 1.00000
  As4 As 0.08370 0.53720 0.31379 1.00000
  Cl1 Cl 0.73635 0.27239 0.01343 1.00000
  Cl2 Cl 0.26365 0.72761 0.98657 1.00000
  Cl3 Cl 0.62934 0.16467 0.33926 1.00000
  Cl4 Cl 0.37066 0.83533 0.66074 1.00000
  Cl5 Cl 0.77188 0.74859 0.50752 1.00000
  Cl6 Cl 0.22812 0.25141 0.49248 1.00000
  Cl7 Cl 0.14776 0.15531 0.84805 1.00000
  Cl8 Cl 0.85224 0.84469 0.15195 1.00000
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