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K4IrS5

Alexandria ALEX

Alex-ID: agm003660041 · Space group: I4 (#79)

Basic Information

Formula
K4IrS5
Alex-ID
agm003660041
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
302.04
ų
Cell a
6.2723
Å
Cell b
7.6151
Å
Cell c
7.6151
Å
α angle
80.24
°
β angle
65.68
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4IrS5
K
4.00 · 40.0%
Ir
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
-0.9610
eV/atom
Corrected total energy
-43.5169
eV
Raw total energy
-40.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9332
Total magnetisation
1.7679
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

KIrS2 KS

Computed at

2022-04-08 04:31:47.423001

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: agm003660041).

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 agm003660041
data_agm003660041
_cell_length_a     6.27228
_cell_length_b     7.61513
_cell_length_c     7.61513
_cell_angle_alpha  80.23520
_cell_angle_beta   65.68015
_cell_angle_gamma  65.68015
_cell_volume       302.04073
_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 0.39099 0.40149 0.81511 1.00000
  K2 K 0.79248 0.81511 0.59851 1.00000
  K3 K 0.20609 0.18489 0.40149 1.00000
  K4 K 0.60758 0.59851 0.18489 1.00000
  Ir1 Ir 0.08787 1.00000 1.00000 1.00000
  S1 S 0.93014 0.28887 0.84424 1.00000
  S2 S 0.21901 0.84424 0.71113 1.00000
  S3 S 0.77439 0.15576 0.28887 1.00000
  S4 S 0.06325 0.71113 0.15576 1.00000
  S5 S 0.43849 1.00000 1.00000 1.00000
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