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CsCoIrS3

Alexandria ALEX

Alex-ID: agm005030293 · Space group: C2/m (#12)

Basic Information

Formula
CsCoIrS3
Alex-ID
agm005030293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.83
ų
Cell a
4.0628
Å
Cell b
7.4155
Å
Cell c
8.9628
Å
α angle
96.61
°
β angle
90.00
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCoIrS3
Cs
2.00 · 16.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2771
eV/atom
Formation energy
-0.6601
eV/atom
Corrected total energy
-66.3677
eV
Raw total energy
-62.3869
eV

Electronic Structure

Indirect band gap
0.0389
eV
Direct band gap
0.4424
eV
DOS at Fermi level
2.6683
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

ABCD3_799_spg12

Decomposition

Cs(CoS)4 CsS Cs2(IrS2)3 Ir

Computed at

2022-08-08 10:53:02.832641

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: agm005030293).

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 agm005030293
data_agm005030293
_cell_length_a     4.06278
_cell_length_b     7.41545
_cell_length_c     8.96277
_cell_angle_alpha  96.60778
_cell_angle_beta   90.00000
_cell_angle_gamma  105.89888
_cell_volume       257.82996
_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
  Cs1 Cs 0.36592 0.73184 0.91810 1.00000
  Cs2 Cs 0.63408 0.26816 0.08190 1.00000
  Co1 Co 0.01020 0.02039 0.35348 1.00000
  Co2 Co 0.98980 0.97961 0.64652 1.00000
  Ir1 Ir 0.67549 0.35097 0.62372 1.00000
  Ir2 Ir 0.32451 0.64903 0.37628 1.00000
  S1 S 0.84965 0.69929 0.23261 1.00000
  S2 S 0.83601 0.67202 0.54745 1.00000
  S3 S 0.48149 0.96298 0.33913 1.00000
  S4 S 0.16399 0.32798 0.45255 1.00000
  S5 S 0.51851 0.03702 0.66087 1.00000
  S6 S 0.15035 0.30071 0.76739 1.00000
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