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Cs2Cu3IrF12

Alexandria ALEX

Alex-ID: agm030742884 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Cu3IrF12
Alex-ID
agm030742884
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.72
ų
Cell a
8.0066
Å
Cell b
8.0066
Å
Cell c
8.0066
Å
α angle
53.15
°
β angle
53.15
°
γ angle
53.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu3IrF12
Cs
2.00 · 11.1%
Cu
3.00 · 16.7%
Ir
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1715
eV/atom
Corrected total energy
-78.9955
eV
Raw total energy
-78.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.8515
Total magnetisation
-3.9617
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Cs2Cu3IrF12

Computed at

2025-02-23 08:44:43

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: agm030742884).

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 agm030742884
data_agm030742884
_cell_length_a     8.00658
_cell_length_b     8.00658
_cell_length_c     8.00658
_cell_angle_alpha  53.15280
_cell_angle_beta   53.15280
_cell_angle_gamma  53.15280
_cell_volume       304.71544
_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 0.61048 0.61048 0.61048 1.00000
  Cs2 Cs 0.38952 0.38952 0.38952 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.31800 0.31800 0.92284 1.00000
  F2 F 0.92003 0.92003 0.31784 1.00000
  F3 F 0.92003 0.31784 0.92003 1.00000
  F4 F 0.31800 0.92284 0.31800 1.00000
  F5 F 0.31784 0.92003 0.92003 1.00000
  F6 F 0.92284 0.31800 0.31800 1.00000
  F7 F 0.68200 0.68200 0.07716 1.00000
  F8 F 0.07997 0.07997 0.68216 1.00000
  F9 F 0.07997 0.68216 0.07997 1.00000
  F10 F 0.68200 0.07716 0.68200 1.00000
  F11 F 0.68216 0.07997 0.07997 1.00000
  F12 F 0.07716 0.68200 0.68200 1.00000
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