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Cu4Ir

Alexandria ALEX

Alex-ID: agm005409764 · Space group: I4/m (#87)

Basic Information

Formula
Cu4Ir
Alex-ID
agm005409764
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
62.91
ų
Cell a
4.4968
Å
Cell b
4.4968
Å
Cell c
4.4968
Å
α angle
100.16
°
β angle
100.16
°
γ angle
130.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ir
Cu
4.00 · 80.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-24.7121
eV
Raw total energy
-24.7121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Ir Cu

Computed at

2023-03-17 13:18:27.431119

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: agm005409764).

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 agm005409764
data_agm005409764
_cell_length_a     4.49679
_cell_length_b     4.49679
_cell_length_c     4.49679
_cell_angle_alpha  100.16327
_cell_angle_beta   100.16327
_cell_angle_gamma  130.32275
_cell_volume       62.91327
_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
  Cu1 Cu 0.19945 0.59677 0.79622 1.00000
  Cu2 Cu 0.80055 0.40323 0.20378 1.00000
  Cu3 Cu 0.40323 0.19945 0.60268 1.00000
  Cu4 Cu 0.59677 0.80055 0.39732 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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