Navigation

HEAS Data Platform · Materials Science Database

CsNaIrF6

Alexandria ALEX

Alex-ID: agm005072092 · Space group: Imma (#74)

Basic Information

Formula
CsNaIrF6
Alex-ID
agm005072092
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
337.54
ų
Cell a
7.9559
Å
Cell b
7.6325
Å
Cell c
7.8285
Å
α angle
119.18
°
β angle
120.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaIrF6
Cs
2.00 · 11.1%
Na
2.00 · 11.1%
Ir
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-2.3687
eV/atom
Corrected total energy
-81.7567
eV
Raw total energy
-81.7567
eV

Electronic Structure

Indirect band gap
0.1830
eV
Direct band gap
0.1830
eV
DOS at Fermi level
4.0921
Total magnetisation
2.2287
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Na2IrF6 Cs2IrF6

Computed at

2022-08-07 08:05:46.660150

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: agm005072092).

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 agm005072092
data_agm005072092
_cell_length_a     7.95586
_cell_length_b     7.63251
_cell_length_c     7.82854
_cell_angle_alpha  119.17506
_cell_angle_beta   120.53948
_cell_angle_gamma  90.00000
_cell_volume       337.53745
_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 0.89919 0.64919 0.79838 1.00000
  Cs2 Cs 0.10081 0.35081 0.20162 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  F1 F 0.43967 0.68967 0.87933 1.00000
  F2 F 0.84891 0.09891 0.69781 1.00000
  F3 F 0.79524 0.09418 0.24072 1.00000
  F4 F 0.44548 0.64654 0.24072 1.00000
  F5 F 0.44548 0.09418 0.24072 1.00000
  F6 F 0.79524 0.64654 0.24072 1.00000
  F7 F 0.56033 0.31033 0.12067 1.00000
  F8 F 0.15109 0.90109 0.30219 1.00000
  F9 F 0.20476 0.90582 0.75928 1.00000
  F10 F 0.55452 0.35346 0.75928 1.00000
  F11 F 0.55452 0.90582 0.75928 1.00000
  F12 F 0.20476 0.35346 0.75928 1.00000
Get direct link