Navigation

HEAS Data Platform · Materials Science Database

CsRb2Co2Br7

Alexandria ALEX

Alex-ID: agm034365045 · Space group: P1 (#1)

Basic Information

Formula
CsRb2Co2Br7
Alex-ID
agm034365045
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
479.71
ų
Cell a
7.7386
Å
Cell b
7.5856
Å
Cell c
9.6720
Å
α angle
90.57
°
β angle
108.75
°
γ angle
115.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Co2Br7
Cs
1.00 · 8.3%
Rb
2.00 · 16.7%
Co
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.0524
eV/atom
Corrected total energy
-41.3780
eV
Raw total energy
-41.3780
eV

Electronic Structure

Indirect band gap
0.6832
eV
Direct band gap
0.6906
eV
DOS at Fermi level
-0.5242
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D7_68_spg8

Decomposition

CsRbCoBr4 Rb2CoBr4 CoBr2

Computed at

2025-01-22 11:18:01

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: agm034365045).

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 agm034365045
data_agm034365045
_cell_length_a     7.73864
_cell_length_b     7.58555
_cell_length_c     9.67202
_cell_angle_alpha  90.56763
_cell_angle_beta   108.74707
_cell_angle_gamma  115.10592
_cell_volume       479.71424
_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 0.90546 0.48823 0.47849 1.00000
  Rb1 Rb 0.41456 0.20137 0.71906 1.00000
  Rb2 Rb 0.40756 0.73374 0.11665 1.00000
  Co1 Co 0.24648 0.16275 0.22006 1.00000
  Co2 Co 0.79312 0.86257 0.81744 1.00000
  Br1 Br 0.36123 0.44583 0.39939 1.00000
  Br2 Br 0.24048 0.90352 0.35687 1.00000
  Br3 Br 0.49388 0.24819 0.10177 1.00000
  Br4 Br 0.43038 0.72355 0.76753 1.00000
  Br5 Br 0.90338 0.61010 0.85659 1.00000
  Br6 Br 0.91614 0.09675 0.04277 1.00000
  Br7 Br 0.88732 0.02340 0.62338 1.00000
Get direct link