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CoCuBr4

Alexandria ALEX

Alex-ID: agm005757557 · Space group: Imma (#74)

Basic Information

Formula
CoCuBr4
Alex-ID
agm005757557
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
305.67
ų
Cell a
7.3006
Å
Cell b
7.3043
Å
Cell c
7.7149
Å
α angle
61.75
°
β angle
61.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuBr4
Co
2.00 · 16.7%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.2439
eV/atom
Corrected total energy
-38.8778
eV
Raw total energy
-38.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
15.8325
Total magnetisation
7.3658
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

CoBr3 Cu3Br4 CoBr2

Computed at

2023-07-28 01:46:55.363436

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: agm005757557).

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 agm005757557
data_agm005757557
_cell_length_a     7.30061
_cell_length_b     7.30429
_cell_length_c     7.71489
_cell_angle_alpha  61.74549
_cell_angle_beta   61.76100
_cell_angle_gamma  90.00000
_cell_volume       305.66672
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.25341 0.26823 0.46354 1.00000
  Br2 Br 0.25372 0.26807 0.99256 1.00000
  Br3 Br 0.25372 0.73936 0.99256 1.00000
  Br4 Br 0.78305 0.26823 0.46354 1.00000
  Br5 Br 0.21695 0.73177 0.53646 1.00000
  Br6 Br 0.74628 0.73193 0.00744 1.00000
  Br7 Br 0.74628 0.26064 0.00744 1.00000
  Br8 Br 0.74659 0.73177 0.53646 1.00000
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