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RbCoIrS3

Alexandria ALEX

Alex-ID: agm005035005 · Space group: P2_1/m (#11)

Basic Information

Formula
RbCoIrS3
Alex-ID
agm005035005
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.04
ų
Cell a
3.6759
Å
Cell b
8.3425
Å
Cell c
9.2698
Å
α angle
115.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoIrS3
Rb
2.00 · 16.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.9110
eV/atom
Corrected total energy
-69.6016
eV
Raw total energy
-65.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
3.6244
Total magnetisation
3.2967
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

Rb2Co3S4 Co9S8 Rb2(IrS2)3 Ir

Computed at

2022-07-09 20:59:40.186172

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: agm005035005).

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 agm005035005
data_agm005035005
_cell_length_a     3.67592
_cell_length_b     8.34249
_cell_length_c     9.26984
_cell_angle_alpha  115.75256
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.03759
_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 0.25000 0.23774 0.25827 1.00000
  Rb2 Rb 0.75000 0.76226 0.74173 1.00000
  Co1 Co 0.25000 0.08516 0.60132 1.00000
  Co2 Co 0.75000 0.91484 0.39868 1.00000
  Ir1 Ir 0.25000 0.68248 0.15635 1.00000
  Ir2 Ir 0.75000 0.31752 0.84365 1.00000
  S1 S 0.75000 0.86773 0.14513 1.00000
  S2 S 0.25000 0.13227 0.85487 1.00000
  S3 S 0.25000 0.79459 0.44840 1.00000
  S4 S 0.75000 0.20541 0.55160 1.00000
  S5 S 0.75000 0.48435 0.13073 1.00000
  S6 S 0.25000 0.51565 0.86927 1.00000
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