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CsCoBr3

Alexandria ALEX

Alex-ID: agm002144232 · Space group: Pm (#6)

Basic Information

Formula
CsCoBr3
Alex-ID
agm002144232
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
175.24
ų
Cell a
6.4322
Å
Cell b
6.4834
Å
Cell c
4.2262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCoBr3
Cs
1.00 · 20.0%
Co
1.00 · 20.0%
Br
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.8872
eV/atom
Corrected total energy
-17.4349
eV
Raw total energy
-17.4349
eV

Electronic Structure

Indirect band gap
0.1590
eV
Direct band gap
0.1590
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC3_351_spg38

Decomposition

Cs3(CoBr4)2 CoBr2 Co

Computed at

2018-05-23 14:46:01

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: agm002144232).

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 agm002144232
data_agm002144232
_cell_length_a     6.43222
_cell_length_b     6.48336
_cell_length_c     4.22618
_cell_angle_alpha  90.00170
_cell_angle_beta   89.99608
_cell_angle_gamma  96.11206
_cell_volume       175.24010
_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
  Cs1 Cs 0.00652 0.02739 0.00219 1.00000
  Co1 Co 0.40935 0.59606 0.50189 1.00000
  Br1 Br 0.04014 0.52483 0.50201 1.00000
  Br2 Br 0.50891 0.95856 0.50200 1.00000
  Br3 Br 0.53509 0.45317 0.00191 1.00000
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