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Cu3Br

Alexandria ALEX

Alex-ID: agm005493759 · Space group: Cmcm (#63)

Basic Information

Formula
Cu3Br
Alex-ID
agm005493759
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.00
ų
Cell a
6.8195
Å
Cell b
6.8195
Å
Cell c
3.6041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Br
Cu
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.1503
eV/atom
Corrected total energy
-27.1030
eV
Raw total energy
-27.1030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0800
eV
DOS at Fermi level
1.5459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1578_spg63

Decomposition

CuBr Cu

Computed at

2023-03-18 20:28:06.466145

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: agm005493759).

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 agm005493759
data_agm005493759
_cell_length_a     6.81951
_cell_length_b     6.81951
_cell_length_c     3.60412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.25455
_cell_volume       149.00435
_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 0.92820 0.07180 0.75000 1.00000
  Cu2 Cu 0.07180 0.92820 0.25000 1.00000
  Cu3 Cu 0.81982 0.67154 0.75000 1.00000
  Cu4 Cu 0.18018 0.32846 0.25000 1.00000
  Cu5 Cu 0.32846 0.18018 0.75000 1.00000
  Cu6 Cu 0.67154 0.81982 0.25000 1.00000
  Br1 Br 0.28392 0.71608 0.25000 1.00000
  Br2 Br 0.71608 0.28392 0.75000 1.00000
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