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IrF

Alexandria ALEX

Alex-ID: agm004444979 · Space group: Pm-3n (#223)

Basic Information

Formula
IrF
Alex-ID
agm004444979
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
271.06
ų
Cell a
6.4718
Å
Cell b
6.4718
Å
Cell c
6.4718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrF
Ir
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
2.2827
eV/atom
Formation energy
1.2066
eV/atom
Corrected total energy
-47.2100
eV
Raw total energy
-47.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1569
Total magnetisation
14.6014
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

IrF4 Ir

Computed at

2022-05-30 04:36:05.711876

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: agm004444979).

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 agm004444979
data_agm004444979
_cell_length_a     6.47178
_cell_length_b     6.47178
_cell_length_c     6.47178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.06362
_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
  Ir1 Ir 0.25000 0.50000 0.00000 1.00000
  Ir2 Ir 0.75000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.25000 1.00000
  Ir4 Ir 0.50000 0.00000 0.75000 1.00000
  Ir5 Ir 0.00000 0.25000 0.50000 1.00000
  Ir6 Ir 0.00000 0.75000 0.50000 1.00000
  F1 F 0.25000 0.00000 0.50000 1.00000
  F2 F 0.75000 0.00000 0.50000 1.00000
  F3 F 0.00000 0.50000 0.25000 1.00000
  F4 F 0.00000 0.50000 0.75000 1.00000
  F5 F 0.50000 0.25000 0.00000 1.00000
  F6 F 0.50000 0.75000 0.00000 1.00000
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