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Rb(Co3S4)2

Alexandria ALEX

Alex-ID: agm006038457 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Co3S4)2
Alex-ID
agm006038457
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
250.72
ų
Cell a
6.3058
Å
Cell b
6.3058
Å
Cell c
6.3058
Å
α angle
89.62
°
β angle
89.62
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Co3S4)2
Rb
1.00 · 6.7%
Co
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.7846
eV/atom
Corrected total energy
-88.4984
eV
Raw total energy
-83.1907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9764
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Rb2S3 Co9S8 Co3S4

Computed at

2023-08-31 15:29:06.922333

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: agm006038457).

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 agm006038457
data_agm006038457
_cell_length_a     6.30579
_cell_length_b     6.30579
_cell_length_c     6.30579
_cell_angle_alpha  89.61941
_cell_angle_beta   89.61942
_cell_angle_gamma  89.61941
_cell_volume       250.72071
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.59849 0.42768 0.81047 1.00000
  Co2 Co 0.42768 0.81047 0.59849 1.00000
  Co3 Co 0.81047 0.59849 0.42768 1.00000
  Co4 Co 0.40151 0.57232 0.18953 1.00000
  Co5 Co 0.57232 0.18953 0.40151 1.00000
  Co6 Co 0.18953 0.40151 0.57232 1.00000
  S1 S 0.73273 0.73273 0.73273 1.00000
  S2 S 0.26727 0.26727 0.26727 1.00000
  S3 S 0.60292 0.85575 0.28664 1.00000
  S4 S 0.85575 0.28664 0.60292 1.00000
  S5 S 0.28664 0.60292 0.85575 1.00000
  S6 S 0.39708 0.14425 0.71336 1.00000
  S7 S 0.14425 0.71336 0.39708 1.00000
  S8 S 0.71336 0.39708 0.14425 1.00000
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