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AlIr2F

Alexandria ALEX

Alex-ID: agm002827151 · Space group: I-42d (#122)

Basic Information

Formula
AlIr2F
Alex-ID
agm002827151
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
135.07
ų
Cell a
8.1974
Å
Cell b
8.1974
Å
Cell c
6.1351
Å
α angle
48.08
°
β angle
48.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIr2F
Ir
4.00 · 50.0%
Al
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1995
eV/atom
Formation energy
-0.4144
eV/atom
Corrected total energy
-49.0917
eV
Raw total energy
-49.0917
eV

Electronic Structure

Indirect band gap
0.0069
eV
Direct band gap
0.2047
eV
DOS at Fermi level
3.8835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

AlIr7 AlIr AlF3

Computed at

2023-03-25 16:28:37.802718

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: agm002827151).

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 agm002827151
data_agm002827151
_cell_length_a     8.19736
_cell_length_b     8.19736
_cell_length_c     6.13506
_cell_angle_alpha  48.08131
_cell_angle_beta   48.08131
_cell_angle_gamma  90.00000
_cell_volume       135.07315
_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 0.69785 0.12500 0.25000 1.00000
  Ir2 Ir 0.05215 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.30215 0.75000 1.00000
  Ir4 Ir 0.87500 0.94785 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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