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Al3Ir4

Alexandria ALEX

Alex-ID: agm005486038 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Ir4
Alex-ID
agm005486038
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.63
ų
Cell a
10.9679
Å
Cell b
10.9679
Å
Cell c
10.9679
Å
α angle
163.97
°
β angle
163.97
°
γ angle
22.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ir4
Al
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3741
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-49.6903
eV
Raw total energy
-49.6903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8566
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

AlIr7 AlIr

Computed at

2023-03-17 22:28:43.093139

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: agm005486038).

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 agm005486038
data_agm005486038
_cell_length_a     10.96787
_cell_length_b     10.96787
_cell_length_c     10.96787
_cell_angle_alpha  163.96682
_cell_angle_beta   163.96682
_cell_angle_gamma  22.74958
_cell_volume       100.62598
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.71307 0.71307 0.00000 1.00000
  Al3 Al 0.28693 0.28693 0.00000 1.00000
  Ir1 Ir 0.84160 0.84160 0.00000 1.00000
  Ir2 Ir 0.15840 0.15840 0.00000 1.00000
  Ir3 Ir 0.56663 0.56663 0.00000 1.00000
  Ir4 Ir 0.43337 0.43337 0.00000 1.00000
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