Navigation

HEAS Data Platform · Materials Science Database

Rb3(CoSe2)2

Alexandria ALEX

Alex-ID: agm005645027 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(CoSe2)2
Alex-ID
agm005645027
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
548.74
ų
Cell a
7.0137
Å
Cell b
9.1234
Å
Cell c
9.1234
Å
α angle
71.86
°
β angle
96.84
°
γ angle
96.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(CoSe2)2
Rb
6.00 · 33.3%
Co
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.6420
eV/atom
Corrected total energy
-73.7817
eV
Raw total energy
-73.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.2978
Total magnetisation
8.4630
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

Rb(CoSe)4 Rb2Se RbSe

Computed at

2023-06-26 21:37:32.643970

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: agm005645027).

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 agm005645027
data_agm005645027
_cell_length_a     7.01367
_cell_length_b     9.12340
_cell_length_c     9.12340
_cell_angle_alpha  71.85937
_cell_angle_beta   96.83975
_cell_angle_gamma  96.83975
_cell_volume       548.74285
_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 0.05480 0.26503 0.99149 1.00000
  Rb2 Rb 0.44520 0.00851 0.73497 1.00000
  Rb3 Rb 0.94520 0.73497 0.00851 1.00000
  Rb4 Rb 0.55480 0.99149 0.26503 1.00000
  Rb5 Rb 0.75000 0.41551 0.58449 1.00000
  Rb6 Rb 0.25000 0.58449 0.41551 1.00000
  Co1 Co 0.54736 0.40935 0.15257 1.00000
  Co2 Co 0.95264 0.84743 0.59065 1.00000
  Co3 Co 0.45264 0.59065 0.84743 1.00000
  Co4 Co 0.04736 0.15257 0.40935 1.00000
  Se1 Se 0.52915 0.33155 0.92720 1.00000
  Se2 Se 0.97085 0.07280 0.66845 1.00000
  Se3 Se 0.47085 0.66845 0.07280 1.00000
  Se4 Se 0.02915 0.92720 0.33155 1.00000
  Se5 Se 0.86443 0.35940 0.26442 1.00000
  Se6 Se 0.63557 0.73558 0.64060 1.00000
  Se7 Se 0.13557 0.64060 0.73558 1.00000
  Se8 Se 0.36443 0.26442 0.35940 1.00000
Get direct link