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Cu2Br

Alexandria ALEX

Alex-ID: agm005455319 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Br
Alex-ID
agm005455319
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.48
ų
Cell a
6.3769
Å
Cell b
6.3769
Å
Cell c
5.5953
Å
α angle
66.55
°
β angle
66.55
°
γ angle
32.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Br
Cu
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-19.7212
eV
Raw total energy
-19.7212
eV

Electronic Structure

Indirect band gap
0.3744
eV
Direct band gap
0.3744
eV
DOS at Fermi level
0.0778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1761_spg12

Decomposition

CuBr Cu

Computed at

2023-03-20 16:59:13.737243

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: agm005455319).

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 agm005455319
data_agm005455319
_cell_length_a     6.37691
_cell_length_b     6.37691
_cell_length_c     5.59533
_cell_angle_alpha  66.54965
_cell_angle_beta   66.54965
_cell_angle_gamma  32.90886
_cell_volume       112.47508
_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 0.09730 0.09730 0.03099 1.00000
  Cu2 Cu 0.44354 0.44354 0.23402 1.00000
  Cu3 Cu 0.55646 0.55646 0.76598 1.00000
  Cu4 Cu 0.90270 0.90270 0.96901 1.00000
  Br1 Br 0.66982 0.66982 0.29713 1.00000
  Br2 Br 0.33018 0.33018 0.70287 1.00000
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