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IrS8

Alexandria ALEX

Alex-ID: agm010129454 · Space group: P-1 (#2)

Basic Information

Formula
IrS8
Alex-ID
agm010129454
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.14
ų
Cell a
5.7480
Å
Cell b
6.4120
Å
Cell c
8.8745
Å
α angle
97.27
°
β angle
91.79
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrS8
Ir
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-46.6818
eV
Raw total energy
-41.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_114_spg2

Decomposition

IrS4 IrS11

Computed at

2024-09-13 13:06:39.527282

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: agm010129454).

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 agm010129454
data_agm010129454
_cell_length_a     5.74797
_cell_length_b     6.41196
_cell_length_c     8.87448
_cell_angle_alpha  97.26734
_cell_angle_beta   91.78745
_cell_angle_gamma  97.69204
_cell_volume       321.14310
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  S1 S 0.60283 0.92200 0.05934 1.00000
  S2 S 0.39717 0.07800 0.94066 1.00000
  S3 S 0.90679 0.82236 0.74950 1.00000
  S4 S 0.13997 0.90458 0.33462 1.00000
  S5 S 0.94174 0.28621 0.86696 1.00000
  S6 S 0.86003 0.09542 0.66538 1.00000
  S7 S 0.09321 0.17764 0.25050 1.00000
  S8 S 0.05826 0.71379 0.13304 1.00000
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