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CuBr

Alexandria ALEX

Alex-ID: agm005458411 · Space group: Cm (#8)

Basic Information

Formula
CuBr
Alex-ID
agm005458411
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.38
ų
Cell a
7.9182
Å
Cell b
7.9182
Å
Cell c
8.2622
Å
α angle
45.88
°
β angle
45.88
°
γ angle
28.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBr
Cu
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-18.4761
eV
Raw total energy
-18.4761
eV

Electronic Structure

Indirect band gap
1.0344
eV
Direct band gap
1.0967
eV
DOS at Fermi level
-0.0115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1856_spg8

Decomposition

CuBr

Computed at

2023-03-22 18:29:20.011952

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: agm005458411).

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 agm005458411
data_agm005458411
_cell_length_a     7.91819
_cell_length_b     7.91819
_cell_length_c     8.26217
_cell_angle_alpha  45.87520
_cell_angle_beta   45.87520
_cell_angle_gamma  28.19196
_cell_volume       170.38096
_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 0.00202 0.00202 0.95200 1.00000
  Cu2 Cu 0.11975 0.11975 0.40147 1.00000
  Cu3 Cu 0.56448 0.56448 0.66890 1.00000
  Br1 Br 0.65442 0.65442 0.80479 1.00000
  Br2 Br 0.33426 0.33426 0.17441 1.00000
  Br3 Br 0.49173 0.49173 0.49843 1.00000
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