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Cu4BrCl

Alexandria ALEX

Alex-ID: agm005431597 · Space group: F-43m (#216)

Basic Information

Formula
Cu4BrCl
Alex-ID
agm005431597
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
96.25
ų
Cell a
5.1440
Å
Cell b
5.1440
Å
Cell c
5.1440
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4BrCl
Cu
4.00 · 66.7%
Br
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6383
eV/atom
Formation energy
0.3088
eV/atom
Corrected total energy
-17.7137
eV
Raw total energy
-17.7137
eV

Electronic Structure

Indirect band gap
0.1742
eV
Direct band gap
0.2960
eV
DOS at Fermi level
3.4482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CuBr Cu3Cl4 Cu

Computed at

2023-03-19 08:47:18.056618

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: agm005431597).

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 agm005431597
data_agm005431597
_cell_length_a     5.14401
_cell_length_b     5.14401
_cell_length_c     5.14401
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       96.24774
_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
  Cu1 Cu 0.88022 0.37326 0.37326 1.00000
  Cu2 Cu 0.37326 0.37326 0.88022 1.00000
  Cu3 Cu 0.37326 0.88022 0.37326 1.00000
  Cu4 Cu 0.37326 0.37326 0.37326 1.00000
  Br1 Br 0.75000 0.75000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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