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Rb2Co(BrCl)2

Alexandria ALEX

Alex-ID: agm004545673 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Co(BrCl)2
Alex-ID
agm004545673
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.52
ų
Cell a
4.5112
Å
Cell b
7.1210
Å
Cell c
8.1249
Å
α angle
62.30
°
β angle
71.35
°
γ angle
84.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Co(BrCl)2
Rb
2.00 · 28.6%
Co
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-1.3064
eV/atom
Corrected total energy
-24.0569
eV
Raw total energy
-24.0569
eV

Electronic Structure

Indirect band gap
0.2285
eV
Direct band gap
0.2285
eV
DOS at Fermi level
2.9888
Total magnetisation
0.9662
μB

Additional Information

Prototype ID

AB2C2D2_206_spg12

Decomposition

Rb2CoBr4 Rb2CoCl4

Computed at

2022-06-23 10:03:28.401551

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: agm004545673).

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 agm004545673
data_agm004545673
_cell_length_a     4.51121
_cell_length_b     7.12100
_cell_length_c     8.12489
_cell_angle_alpha  62.29587
_cell_angle_beta   71.35116
_cell_angle_gamma  84.49356
_cell_volume       218.51907
_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
  Rb1 Rb 0.16276 0.66283 0.67433 1.00000
  Rb2 Rb 0.83724 0.33717 0.32567 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.59658 0.24840 0.00016 1.00000
  Br2 Br 0.40342 0.75160 0.99984 1.00000
  Cl1 Cl 0.16461 0.16485 0.67069 1.00000
  Cl2 Cl 0.83539 0.83515 0.32931 1.00000
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