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W2BrCl4

Alexandria ALEX

Alex-ID: agm005999367 · Space group: Cc (#9)

Basic Information

Formula
W2BrCl4
Alex-ID
agm005999367
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
498.73
ų
Cell a
7.9664
Å
Cell b
7.9661
Å
Cell c
8.2309
Å
α angle
93.39
°
β angle
93.39
°
γ angle
106.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W2BrCl4
Br
2.00 · 14.3%
W
4.00 · 28.6%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-0.8151
eV/atom
Corrected total energy
-76.6011
eV
Raw total energy
-76.6011
eV

Electronic Structure

Indirect band gap
0.4479
eV
Direct band gap
0.4497
eV
DOS at Fermi level
0.0846
Total magnetisation
1.9993
μB

Additional Information

Prototype ID

AB2C4_2736_spg9

Decomposition

WCl4 WBr2 WCl2

Computed at

2023-10-20 01:34:09

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: agm005999367).

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 agm005999367
data_agm005999367
_cell_length_a     7.96636
_cell_length_b     7.96611
_cell_length_c     8.23090
_cell_angle_alpha  93.38849
_cell_angle_beta   93.38859
_cell_angle_gamma  106.36493
_cell_volume       498.73483
_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
  Br1 Br 0.29711 0.87714 0.58044 1.00000
  Br2 Br 0.12714 0.04712 0.08045 1.00000
  W1 W 0.57757 0.04377 0.50309 1.00000
  W2 W 0.62621 0.32375 0.62083 1.00000
  W3 W 0.29377 0.32757 0.00309 1.00000
  W4 W 0.57374 0.37621 0.12083 1.00000
  Cl1 Cl 0.91445 0.44064 0.55832 1.00000
  Cl2 Cl 0.72141 0.27513 0.89853 1.00000
  Cl3 Cl 0.56510 0.08565 0.22424 1.00000
  Cl4 Cl 0.52514 0.47142 0.39853 1.00000
  Cl5 Cl 0.79942 0.95263 0.61456 1.00000
  Cl6 Cl 0.20265 0.54943 0.11455 1.00000
  Cl7 Cl 0.69063 0.66445 0.05832 1.00000
  Cl8 Cl 0.33565 0.31510 0.72423 1.00000
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