K2IrS6(O3F)6

Alexandria ALEX

Alex-ID: agm010921602 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula

K2IrS6(O3F)6

Alex-ID

agm010921602

Elements

Sites

Space group

P321 (#150)

Crystal system

trigonal

Volume

582.29

Å³

Cell a

8.4293

Cell b

8.9311

Cell c

8.9315

α angle

120.00

β angle

90.02

γ angle

89.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2IrS6(O3F)6

2.00 · 6.1%

1.00 · 3.0%

6.00 · 18.2%

18.00 · 54.5%

6.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0577

eV/atom

Corrected total energy

-201.5051

Raw total energy

-184.8832

Electronic Structure

Indirect band gap

0.3691

Direct band gap

0.3774

DOS at Fermi level

3.3260

Total magnetisation

1.0611

μB

Additional Information

Prototype ID

AB2C6D6E18_1_spg150

Decomposition

K2IrS6(O3F)6

Computed at

2025-02-06 01:49:22

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: agm010921602).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010921602
data_agm010921602
_cell_length_a     8.42930
_cell_length_b     8.93106
_cell_length_c     8.93152
_cell_angle_alpha  120.00171
_cell_angle_beta   90.02399
_cell_angle_gamma  89.97834
_cell_volume       582.29427
_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 0.59070 0.33338 0.66694 1.00000
  K2 K 0.40910 0.66676 0.33337 1.00000
  Ir1 Ir 0.99987 0.99998 0.00001 1.00000
  S1 S 0.77053 0.92195 0.67039 1.00000
  S2 S 0.22905 0.25215 0.32963 1.00000
  S3 S 0.77165 0.74761 0.07786 1.00000
  S4 S 0.22855 0.07818 0.74811 1.00000
  S5 S 0.77048 0.32948 0.25215 1.00000
  S6 S 0.22979 0.67065 0.92192 1.00000
  O1 O 0.24614 0.73361 0.10342 1.00000
  O2 O 0.85614 0.91671 0.12494 1.00000
  O3 O 0.63788 0.78749 0.19057 1.00000
  O4 O 0.14426 0.08317 0.20780 1.00000
  O5 O 0.36210 0.19131 0.78864 1.00000
  O6 O 0.63673 0.80917 0.59798 1.00000
  O7 O 0.14315 0.12528 0.91672 1.00000
  O8 O 0.24549 0.89663 0.63001 1.00000
  O9 O 0.85519 0.20766 0.08318 1.00000
  O10 O 0.75432 0.26625 0.37050 1.00000
  O11 O 0.36374 0.59853 0.80930 1.00000
  O12 O 0.63655 0.40208 0.21211 1.00000
  O13 O 0.85578 0.87483 0.79205 1.00000
  O14 O 0.24525 0.37043 0.26634 1.00000
  O15 O 0.14459 0.79247 0.87504 1.00000
  O16 O 0.75404 0.10350 0.73366 1.00000
  O17 O 0.36295 0.21207 0.40223 1.00000
  O18 O 0.75534 0.62924 0.89632 1.00000
  F1 F 0.89685 0.48222 0.33850 1.00000
  F2 F 0.10376 0.51761 0.85528 1.00000
  F3 F 0.89672 0.85571 0.51754 1.00000
  F4 F 0.10268 0.33854 0.48232 1.00000
  F5 F 0.89840 0.66148 0.14417 1.00000
  F6 F 0.10222 0.14387 0.66101 1.00000

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