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Rb2CoS2

Alexandria ALEX

Alex-ID: agm005507976 · Space group: Ibam (#72)

Basic Information

Formula
Rb2CoS2
Alex-ID
agm005507976
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
284.96
ų
Cell a
8.1009
Å
Cell b
8.1009
Å
Cell c
8.1009
Å
α angle
136.04
°
β angle
128.04
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CoS2
Rb
4.00 · 40.0%
Co
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.0094
eV/atom
Corrected total energy
-44.7216
eV
Raw total energy
-42.0678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.1935
Total magnetisation
6.0029
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

Rb2Co3S4 Rb2S

Computed at

2023-03-20 13:14:38.430995

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: agm005507976).

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 agm005507976
data_agm005507976
_cell_length_a     8.10091
_cell_length_b     8.10091
_cell_length_c     8.10091
_cell_angle_alpha  136.03615
_cell_angle_beta   128.04466
_cell_angle_gamma  70.36339
_cell_volume       284.96330
_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 0.68598 0.85320 0.83279 1.00000
  Rb2 Rb 0.02041 0.35320 0.66721 1.00000
  Rb3 Rb 0.31402 0.14680 0.16721 1.00000
  Rb4 Rb 0.97959 0.64680 0.33279 1.00000
  Co1 Co 0.50000 0.75000 0.25000 1.00000
  Co2 Co 0.50000 0.25000 0.75000 1.00000
  S1 S 0.23336 0.90515 0.32821 1.00000
  S2 S 0.57693 0.40515 0.17179 1.00000
  S3 S 0.76664 0.09485 0.67179 1.00000
  S4 S 0.42307 0.59485 0.82821 1.00000
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