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RbCoSe2

Alexandria ALEX

Alex-ID: agm005682383 · Space group: C2/c (#15)

Basic Information

Formula
RbCoSe2
Alex-ID
agm005682383
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.58
ų
Cell a
5.4812
Å
Cell b
7.0334
Å
Cell c
7.0334
Å
α angle
115.65
°
β angle
101.20
°
γ angle
101.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoSe2
Rb
2.00 · 25.0%
Co
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.5786
eV/atom
Corrected total energy
-34.7740
eV
Raw total energy
-34.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.0694
Total magnetisation
1.2738
μB

Additional Information

Prototype ID

ABC2_470_spg15

Decomposition

Rb(CoSe)4 CoSe2 RbSe

Computed at

2023-07-11 23:02:21.160230

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: agm005682383).

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 agm005682383
data_agm005682383
_cell_length_a     5.48121
_cell_length_b     7.03341
_cell_length_c     7.03341
_cell_angle_alpha  115.64919
_cell_angle_beta   101.20241
_cell_angle_gamma  101.20242
_cell_volume       227.58313
_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 0.75000 0.86149 0.13851 1.00000
  Rb2 Rb 0.25000 0.13851 0.86149 1.00000
  Co1 Co 0.75000 0.50113 0.49887 1.00000
  Co2 Co 0.25000 0.49887 0.50113 1.00000
  Se1 Se 0.91099 0.42442 0.20638 1.00000
  Se2 Se 0.58901 0.79362 0.57558 1.00000
  Se3 Se 0.08901 0.57558 0.79362 1.00000
  Se4 Se 0.41099 0.20638 0.42442 1.00000
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