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IrF

Alexandria ALEX

Alex-ID: agm004444975 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
IrF
Alex-ID
agm004444975
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
507.78
ų
Cell a
5.5128
Å
Cell b
10.1604
Å
Cell c
9.0655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrF
Ir
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.8538
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-171.6157
eV
Raw total energy
-171.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
40.9264
Total magnetisation
0.0178
μB

Additional Information

Prototype ID

AB_2420_spg70

Decomposition

IrF4 Ir

Computed at

2022-05-30 04:46:49.990754

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: agm004444975).

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 agm004444975
data_agm004444975
_cell_length_a     5.51282
_cell_length_b     10.16041
_cell_length_c     9.06545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.77928
_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 0.00000 0.11187 0.00000 1.00000
  Ir2 Ir 0.00000 0.88813 0.00000 1.00000
  Ir3 Ir 0.25000 0.63813 0.25000 1.00000
  Ir4 Ir 0.25000 0.86187 0.25000 1.00000
  Ir5 Ir 0.00000 0.61187 0.50000 1.00000
  Ir6 Ir 0.00000 0.38813 0.50000 1.00000
  Ir7 Ir 0.25000 0.13813 0.75000 1.00000
  Ir8 Ir 0.25000 0.36187 0.75000 1.00000
  Ir9 Ir 0.50000 0.11187 0.50000 1.00000
  Ir10 Ir 0.50000 0.88813 0.50000 1.00000
  Ir11 Ir 0.75000 0.63813 0.75000 1.00000
  Ir12 Ir 0.75000 0.86187 0.75000 1.00000
  Ir13 Ir 0.50000 0.61187 0.00000 1.00000
  Ir14 Ir 0.50000 0.38813 0.00000 1.00000
  Ir15 Ir 0.75000 0.13813 0.25000 1.00000
  Ir16 Ir 0.75000 0.36187 0.25000 1.00000
  F1 F 0.00000 0.00000 0.66709 1.00000
  F2 F 0.00000 0.00000 0.33291 1.00000
  F3 F 0.25000 0.75000 0.58291 1.00000
  F4 F 0.25000 0.75000 0.91709 1.00000
  F5 F 0.00000 0.50000 0.16709 1.00000
  F6 F 0.00000 0.50000 0.83291 1.00000
  F7 F 0.25000 0.25000 0.08291 1.00000
  F8 F 0.25000 0.25000 0.41709 1.00000
  F9 F 0.50000 0.00000 0.16709 1.00000
  F10 F 0.50000 0.00000 0.83291 1.00000
  F11 F 0.75000 0.75000 0.08291 1.00000
  F12 F 0.75000 0.75000 0.41709 1.00000
  F13 F 0.50000 0.50000 0.66709 1.00000
  F14 F 0.50000 0.50000 0.33291 1.00000
  F15 F 0.75000 0.25000 0.58291 1.00000
  F16 F 0.75000 0.25000 0.91709 1.00000
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