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Al6CuIr5

Alexandria ALEX

Alex-ID: agm064967553 · Space group: Cmmm (#65)

Basic Information

Formula
Al6CuIr5
Alex-ID
agm064967553
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.63
ų
Cell a
6.8213
Å
Cell b
6.8213
Å
Cell c
5.9008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6CuIr5
Al
6.00 · 50.0%
Cu
1.00 · 8.3%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.8141
eV/atom
Corrected total energy
-80.7077
eV
Raw total energy
-80.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
3.3499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Al2CuIr AlIr

Computed at

2024-12-04 18:41:29

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: agm064967553).

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 agm064967553
data_agm064967553
_cell_length_a     6.82132
_cell_length_b     6.82132
_cell_length_c     5.90077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15841
_cell_volume       164.63069
_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 0.66604 0.33396 0.25290 1.00000
  Al2 Al 0.66604 0.33396 0.74710 1.00000
  Al3 Al 0.00000 0.00000 0.74489 1.00000
  Al4 Al 0.00000 0.00000 0.25511 1.00000
  Al5 Al 0.33396 0.66604 0.25290 1.00000
  Al6 Al 0.33396 0.66604 0.74710 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.83352 0.16648 0.00000 1.00000
  Ir2 Ir 0.16602 0.83398 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.83398 0.16602 0.50000 1.00000
  Ir5 Ir 0.16648 0.83352 0.00000 1.00000
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