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Cu2Br2Cl

Alexandria ALEX

Alex-ID: agm005877120 · Space group: I4_1md (#109)

Basic Information

Formula
Cu2Br2Cl
Alex-ID
agm005877120
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
293.75
ų
Cell a
7.0644
Å
Cell b
7.0644
Å
Cell c
7.7201
Å
α angle
117.23
°
β angle
117.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Br2Cl
Cu
4.00 · 40.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.4622
eV/atom
Corrected total energy
-30.4609
eV
Raw total energy
-30.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_288_spg109

Decomposition

Cu3Cl4 CuBr2 Cu3Br4

Computed at

2023-08-03 13:44:41.021937

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: agm005877120).

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 agm005877120
data_agm005877120
_cell_length_a     7.06440
_cell_length_b     7.06440
_cell_length_c     7.72011
_cell_angle_alpha  117.22796
_cell_angle_beta   117.22797
_cell_angle_gamma  89.99999
_cell_volume       293.75447
_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 0.19144 0.42363 0.84726 1.00000
  Cu2 Cu 0.17363 0.44144 0.34726 1.00000
  Cu3 Cu 0.17363 0.90581 0.34726 1.00000
  Cu4 Cu 0.65581 0.42363 0.84726 1.00000
  Br1 Br 0.38263 0.63002 0.26005 1.00000
  Br2 Br 0.38002 0.63263 0.76005 1.00000
  Br3 Br 0.38002 0.12742 0.76005 1.00000
  Br4 Br 0.87742 0.63002 0.26005 1.00000
  Cl1 Cl 0.07334 0.07335 0.14669 1.00000
  Cl2 Cl 0.82335 0.32334 0.64669 1.00000
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