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CuIr2

Alexandria ALEX

Alex-ID: agm005483191 · Space group: C2/m (#12)

Basic Information

Formula
CuIr2
Alex-ID
agm005483191
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.29
ų
Cell a
5.1224
Å
Cell b
5.1224
Å
Cell c
6.4411
Å
α angle
75.40
°
β angle
75.40
°
γ angle
30.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuIr2
Cu
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-43.0674
eV
Raw total energy
-43.0674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
5.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

Ir Cu

Computed at

2023-03-22 18:30:44.473189

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: agm005483191).

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 agm005483191
data_agm005483191
_cell_length_a     5.12238
_cell_length_b     5.12238
_cell_length_c     6.44115
_cell_angle_alpha  75.40199
_cell_angle_beta   75.40199
_cell_angle_gamma  30.70273
_cell_volume       83.29311
_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 0.97521 0.97521 0.81485 1.00000
  Cu2 Cu 0.02479 0.02479 0.18515 1.00000
  Ir1 Ir 0.36405 0.36405 0.52248 1.00000
  Ir2 Ir 0.70276 0.70276 0.85760 1.00000
  Ir3 Ir 0.29724 0.29724 0.14240 1.00000
  Ir4 Ir 0.63595 0.63595 0.47752 1.00000
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