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Cu2Ir

Alexandria ALEX

Alex-ID: agm005510052 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cu2Ir
Alex-ID
agm005510052
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
155.17
ų
Cell a
3.7453
Å
Cell b
3.7453
Å
Cell c
11.3749
Å
α angle
99.48
°
β angle
99.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ir
Ir
4.00 · 33.3%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
0.1925
eV/atom
Corrected total energy
-66.4134
eV
Raw total energy
-66.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
14.4995
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Ir Cu

Computed at

2023-04-04 11:34:10

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: agm005510052).

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 agm005510052
data_agm005510052
_cell_length_a     3.74529
_cell_length_b     3.74529
_cell_length_c     11.37488
_cell_angle_alpha  99.47574
_cell_angle_beta   99.47574
_cell_angle_gamma  90.00000
_cell_volume       155.17309
_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 0.08285 0.08285 0.16571 1.00000
  Ir2 Ir 0.91715 0.91715 0.83429 1.00000
  Ir3 Ir 0.33285 0.83285 0.66571 1.00000
  Ir4 Ir 0.16715 0.66715 0.33429 1.00000
  Cu1 Cu 0.25148 0.25148 0.50296 1.00000
  Cu2 Cu 0.74852 0.74852 0.49704 1.00000
  Cu3 Cu 0.50148 0.00148 0.00296 1.00000
  Cu4 Cu 0.99852 0.49852 0.99704 1.00000
  Cu5 Cu 0.41854 0.41854 0.83708 1.00000
  Cu6 Cu 0.58146 0.58146 0.16292 1.00000
  Cu7 Cu 0.66854 0.16854 0.33708 1.00000
  Cu8 Cu 0.83146 0.33146 0.66292 1.00000
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