Navigation

HEAS Data Platform · Materials Science Database

Rb2Co2Cl7

Alexandria ALEX

Alex-ID: agm008128697 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Co2Cl7
Alex-ID
agm008128697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.63
ų
Cell a
8.1587
Å
Cell b
8.1587
Å
Cell c
6.4967
Å
α angle
84.39
°
β angle
84.39
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Co2Cl7
Rb
2.00 · 18.2%
Co
2.00 · 18.2%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.4498
eV/atom
Corrected total energy
-40.9077
eV
Raw total energy
-40.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.3314
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Rb3(CoCl4)2 RbCoCl3 CoCl3

Computed at

2024-03-03 10:40:42.214089

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: agm008128697).

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 agm008128697
data_agm008128697
_cell_length_a     8.15871
_cell_length_b     8.15871
_cell_length_c     6.49673
_cell_angle_alpha  84.39069
_cell_angle_beta   84.39069
_cell_angle_gamma  103.81701
_cell_volume       414.63371
_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 0.69997 0.30003 0.50000 1.00000
  Rb2 Rb 0.30003 0.69997 0.50000 1.00000
  Co1 Co 0.78736 0.78736 0.92343 1.00000
  Co2 Co 0.21264 0.21264 0.07657 1.00000
  Cl1 Cl 0.09341 0.37845 0.25639 1.00000
  Cl2 Cl 0.62155 0.90659 0.74361 1.00000
  Cl3 Cl 0.90659 0.62155 0.74361 1.00000
  Cl4 Cl 0.37845 0.09341 0.25639 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.35342 0.35342 0.78144 1.00000
  Cl7 Cl 0.64658 0.64658 0.21856 1.00000
Get direct link