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Cd(CoBr3)2

Alexandria ALEX

Alex-ID: agm005676970 · Space group: C2/m (#12)

Basic Information

Formula
Cd(CoBr3)2
Alex-ID
agm005676970
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.83
ų
Cell a
3.9965
Å
Cell b
6.8609
Å
Cell c
11.0323
Å
α angle
97.28
°
β angle
90.00
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(CoBr3)2
Cd
1.00 · 11.1%
Co
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-29.0370
eV
Raw total energy
-29.0370
eV

Electronic Structure

Indirect band gap
0.2563
eV
Direct band gap
0.2563
eV
DOS at Fermi level
0.6652
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_693_spg12

Decomposition

CoBr2 CdBr2

Computed at

2023-07-06 20:21:31.051907

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: agm005676970).

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 agm005676970
data_agm005676970
_cell_length_a     3.99647
_cell_length_b     6.86085
_cell_length_c     11.03227
_cell_angle_alpha  97.27834
_cell_angle_beta   90.00003
_cell_angle_gamma  106.93289
_cell_volume       286.83248
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.29291 0.58582 0.76292 1.00000
  Co2 Co 0.70709 0.41418 0.23708 1.00000
  Br1 Br 0.11067 0.22134 0.73175 1.00000
  Br2 Br 0.14989 0.29977 0.12339 1.00000
  Br3 Br 0.85011 0.70023 0.87661 1.00000
  Br4 Br 0.36630 0.73260 0.57149 1.00000
  Br5 Br 0.63370 0.26740 0.42851 1.00000
  Br6 Br 0.88933 0.77866 0.26825 1.00000
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