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K3Ir3RhS8

Alexandria ALEX

Alex-ID: agm042175294 · Space group: R-3m (#166)

Basic Information

Formula
K3Ir3RhS8
Alex-ID
agm042175294
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
324.01
ų
Cell a
8.1189
Å
Cell b
8.1189
Å
Cell c
8.1189
Å
α angle
53.85
°
β angle
53.85
°
γ angle
53.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ir3RhS8
K
3.00 · 20.0%
Ir
3.00 · 20.0%
Rh
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.0110
eV/atom
Corrected total energy
-85.4255
eV
Raw total energy
-80.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K3Ir(RhS3)2 KIrS2 K(IrS2)4

Computed at

2024-09-25 05:21:21.666495

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: agm042175294).

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 agm042175294
data_agm042175294
_cell_length_a     8.11889
_cell_length_b     8.11889
_cell_length_c     8.11889
_cell_angle_alpha  53.84771
_cell_angle_beta   53.84771
_cell_angle_gamma  53.84771
_cell_volume       324.01090
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.72148 0.72148 0.72148 1.00000
  S2 S 0.27852 0.27852 0.27852 1.00000
  S3 S 0.22352 0.71809 0.22352 1.00000
  S4 S 0.77648 0.28191 0.77648 1.00000
  S5 S 0.22352 0.22352 0.71809 1.00000
  S6 S 0.77648 0.77648 0.28191 1.00000
  S7 S 0.71809 0.22352 0.22352 1.00000
  S8 S 0.28191 0.77648 0.77648 1.00000
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