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Co2CuBr6

Alexandria ALEX

Alex-ID: agm005658716 · Space group: C2/c (#15)

Basic Information

Formula
Co2CuBr6
Alex-ID
agm005658716
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
634.60
ų
Cell a
6.8112
Å
Cell b
10.8757
Å
Cell c
10.8757
Å
α angle
75.66
°
β angle
62.62
°
γ angle
62.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2CuBr6
Co
4.00 · 22.2%
Cu
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-60.5620
eV
Raw total energy
-60.5620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.8150
Total magnetisation
14.0430
μB

Additional Information

Prototype ID

AB2C6_2163_spg15

Decomposition

CoBr3 Cu3Br4 CoBr2

Computed at

2023-07-06 22:03:17.859823

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: agm005658716).

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 agm005658716
data_agm005658716
_cell_length_a     6.81122
_cell_length_b     10.87568
_cell_length_c     10.87568
_cell_angle_alpha  75.66372
_cell_angle_beta   62.62227
_cell_angle_gamma  62.62228
_cell_volume       634.60114
_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 0.34040 0.47084 0.63212 1.00000
  Co2 Co 0.15960 0.36788 0.52916 1.00000
  Co3 Co 0.65960 0.52916 0.36788 1.00000
  Co4 Co 0.84040 0.63212 0.47084 1.00000
  Cu1 Cu 0.25000 0.99972 0.00028 1.00000
  Cu2 Cu 0.75000 0.00028 0.99972 1.00000
  Br1 Br 0.40426 0.68688 0.55245 1.00000
  Br2 Br 0.09574 0.44755 0.31312 1.00000
  Br3 Br 0.59574 0.31312 0.44755 1.00000
  Br4 Br 0.90426 0.55245 0.68688 1.00000
  Br5 Br 0.86780 0.83970 0.39475 1.00000
  Br6 Br 0.63220 0.60525 0.16030 1.00000
  Br7 Br 0.13220 0.16030 0.60525 1.00000
  Br8 Br 0.36780 0.39475 0.83970 1.00000
  Br9 Br 0.17151 0.84535 0.92100 1.00000
  Br10 Br 0.32849 0.07900 0.15465 1.00000
  Br11 Br 0.82849 0.15465 0.07900 1.00000
  Br12 Br 0.67151 0.92100 0.84535 1.00000
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