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Cs2IrBr5F

Alexandria ALEX

Alex-ID: agm018526698 · Space group: I4mm (#107)

Basic Information

Formula
Cs2IrBr5F
Alex-ID
agm018526698
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
322.06
ų
Cell a
7.6756
Å
Cell b
7.6756
Å
Cell c
7.6756
Å
α angle
119.52
°
β angle
119.52
°
γ angle
90.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrBr5F
Cs
2.00 · 22.2%
Ir
1.00 · 11.1%
Br
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.2152
eV/atom
Corrected total energy
-31.2953
eV
Raw total energy
-31.2953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9802
Total magnetisation
1.0590
μB

Additional Information

Prototype ID

ABC2D5_645_spg107

Decomposition

Cs2IrBr6 Cs2IrF6

Computed at

2025-01-14 14:19:21

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: agm018526698).

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 agm018526698
data_agm018526698
_cell_length_a     7.67563
_cell_length_b     7.67563
_cell_length_c     7.67563
_cell_angle_alpha  119.51780
_cell_angle_beta   119.51780
_cell_angle_gamma  90.83724
_cell_volume       322.05572
_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 0.24413 0.74413 0.50000 1.00000
  Cs2 Cs 0.74413 0.24413 0.50000 1.00000
  Ir1 Ir 0.99880 0.99880 0.00000 1.00000
  Br1 Br 0.22220 0.22220 0.45811 1.00000
  Br2 Br 0.76409 0.76409 0.54189 1.00000
  Br3 Br 0.76409 0.22220 0.00000 1.00000
  Br4 Br 0.22220 0.76409 0.00000 1.00000
  Br5 Br 0.22731 0.22731 0.00000 1.00000
  F1 F 0.81400 0.81400 1.00000 1.00000
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