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IrRh5S8

Alexandria ALEX

Alex-ID: agm006117869 · Space group: F-43m (#216)

Basic Information

Formula
IrRh5S8
Alex-ID
agm006117869
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
239.62
ų
Cell a
6.9718
Å
Cell b
6.9718
Å
Cell c
6.9718
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRh5S8
Ir
1.00 · 7.1%
Rh
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.7660
eV/atom
Corrected total energy
-89.3615
eV
Raw total energy
-84.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
5.7067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Rh3S4 Ir2S3 Ir

Computed at

2023-08-11 08:01:10.791701

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: agm006117869).

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 agm006117869
data_agm006117869
_cell_length_a     6.97178
_cell_length_b     6.97178
_cell_length_c     6.97178
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       239.61618
_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 0.25000 0.25000 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.62540 0.62540 0.12381 1.00000
  Rh3 Rh 0.62540 0.62540 0.62540 1.00000
  Rh4 Rh 0.12381 0.62540 0.62540 1.00000
  Rh5 Rh 0.62540 0.12381 0.62540 1.00000
  S1 S 0.38244 0.85267 0.38244 1.00000
  S2 S 0.85267 0.38244 0.38244 1.00000
  S3 S 0.38244 0.38244 0.38244 1.00000
  S4 S 0.38244 0.38244 0.85267 1.00000
  S5 S 0.86671 0.86671 0.39986 1.00000
  S6 S 0.39986 0.86671 0.86671 1.00000
  S7 S 0.86671 0.86671 0.86671 1.00000
  S8 S 0.86671 0.39986 0.86671 1.00000
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