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Rb3CoS3

Alexandria ALEX

Alex-ID: agm048835981 · Space group: C2/m (#12)

Basic Information

Formula
Rb3CoS3
Alex-ID
agm048835981
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.11
ų
Cell a
7.9691
Å
Cell b
7.9691
Å
Cell c
7.8533
Å
α angle
82.33
°
β angle
82.33
°
γ angle
113.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CoS3
Rb
6.00 · 42.9%
Co
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-60.1240
eV
Raw total energy
-56.1433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.3969
Total magnetisation
8.1257
μB

Additional Information

Prototype ID

AB3C3_548_spg12

Decomposition

Rb2Co3S4 Rb2S RbS

Computed at

2024-10-09 14:52:56.174831

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: agm048835981).

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 agm048835981
data_agm048835981
_cell_length_a     7.96911
_cell_length_b     7.96911
_cell_length_c     7.85327
_cell_angle_alpha  82.32770
_cell_angle_beta   82.32770
_cell_angle_gamma  113.09265
_cell_volume       445.11456
_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 0.61152 0.61152 0.15235 1.00000
  Rb2 Rb 0.82359 0.17641 0.00000 1.00000
  Rb3 Rb 0.17641 0.82359 0.00000 1.00000
  Rb4 Rb 0.74775 0.25225 0.50000 1.00000
  Rb5 Rb 0.25225 0.74775 0.50000 1.00000
  Rb6 Rb 0.38848 0.38848 0.84765 1.00000
  Co1 Co 0.84343 0.84343 0.64447 1.00000
  Co2 Co 0.15657 0.15657 0.35553 1.00000
  S1 S 0.89848 0.89848 0.34213 1.00000
  S2 S 0.57891 0.85072 0.76934 1.00000
  S3 S 0.85072 0.57891 0.76934 1.00000
  S4 S 0.42109 0.14928 0.23066 1.00000
  S5 S 0.14928 0.42109 0.23066 1.00000
  S6 S 0.10152 0.10152 0.65787 1.00000
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