Navigation

HEAS Data Platform · Materials Science Database

K2(IrS2)3

Alexandria ALEX

Alex-ID: agm005602771 · Space group: C2/m (#12)

Basic Information

Formula
K2(IrS2)3
Alex-ID
agm005602771
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.80
ų
Cell a
6.3450
Å
Cell b
6.3440
Å
Cell c
7.3053
Å
α angle
81.70
°
β angle
73.21
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(IrS2)3
K
2.00 · 18.2%
Ir
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.9872
eV/atom
Corrected total energy
-64.4116
eV
Raw total energy
-60.4309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K(IrS2)4 KIrS2

Computed at

2023-06-12 23:53:38.676603

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: agm005602771).

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 agm005602771
data_agm005602771
_cell_length_a     6.34504
_cell_length_b     6.34402
_cell_length_c     7.30528
_cell_angle_alpha  81.69508
_cell_angle_beta   73.21170
_cell_angle_gamma  59.99471
_cell_volume       243.79623
_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 0.16677 0.66645 0.50000 1.00000
  K2 K 0.83323 0.33355 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.33256 0.33488 0.00000 1.00000
  Ir3 Ir 0.66744 0.66512 1.00000 1.00000
  S1 S 0.38758 0.66806 0.83686 1.00000
  S2 S 0.71979 0.00000 0.83605 1.00000
  S3 S 0.05564 0.33194 0.83686 1.00000
  S4 S 0.28021 1.00000 0.16395 1.00000
  S5 S 0.61242 0.33194 0.16314 1.00000
  S6 S 0.94436 0.66806 0.16314 1.00000
Get direct link