Navigation

HEAS Data Platform · Materials Science Database

Cs2IrF6

Alexandria ALEX

Alex-ID: agm017104565 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Cs2IrF6
Alex-ID
agm017104565
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
442.82
ų
Cell a
5.9972
Å
Cell b
5.9972
Å
Cell c
12.3119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrF6
Cs
4.00 · 22.2%
Ir
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-2.4801
eV/atom
Corrected total energy
-82.8362
eV
Raw total energy
-82.8362
eV

Electronic Structure

Indirect band gap
0.0028
eV
Direct band gap
0.0039
eV
DOS at Fermi level
21.7676
Total magnetisation
2.0186
μB

Additional Information

Prototype ID

AB2C6_4945_spg136

Decomposition

Cs2IrF6

Computed at

2025-01-14 13:26:14

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: agm017104565).

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 agm017104565
data_agm017104565
_cell_length_a     5.99722
_cell_length_b     5.99722
_cell_length_c     12.31187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.81610
_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
  Cs1 Cs 0.00000 0.00000 0.33680 1.00000
  Cs2 Cs 0.50000 0.50000 0.83680 1.00000
  Cs3 Cs 0.50000 0.50000 0.16320 1.00000
  Cs4 Cs 0.00000 0.00000 0.66320 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  F1 F 0.33904 0.33904 0.38332 1.00000
  F2 F 0.66096 0.66096 0.38332 1.00000
  F3 F 0.16096 0.83904 0.88332 1.00000
  F4 F 0.83904 0.16096 0.88332 1.00000
  F5 F 0.16096 0.83904 0.11668 1.00000
  F6 F 0.83904 0.16096 0.11668 1.00000
  F7 F 0.33904 0.33904 0.61668 1.00000
  F8 F 0.66096 0.66096 0.61668 1.00000
  F9 F 0.23147 0.23147 0.00000 1.00000
  F10 F 0.76853 0.76853 0.00000 1.00000
  F11 F 0.26853 0.73147 0.50000 1.00000
  F12 F 0.73147 0.26853 0.50000 1.00000
Get direct link