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CuIr

Alexandria ALEX

Alex-ID: agm004445646 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CuIr
Alex-ID
agm004445646
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
467.75
ų
Cell a
7.6009
Å
Cell b
14.6991
Å
Cell c
4.1866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuIr
Cu
16.00 · 50.0%
Ir
16.00 · 50.0%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
0.3757
eV/atom
Corrected total energy
-196.3140
eV
Raw total energy
-196.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
41.5734
Total magnetisation
0.0140
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Ir Cu

Computed at

2022-05-30 03:26:17.021985

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: agm004445646).

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 agm004445646
data_agm004445646
_cell_length_a     7.60085
_cell_length_b     14.69912
_cell_length_c     4.18663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.75467
_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 0.83635 0.00000 0.00000 1.00000
  Cu2 Cu 0.16365 0.00000 0.00000 1.00000
  Cu3 Cu 0.41365 0.75000 0.25000 1.00000
  Cu4 Cu 0.08635 0.75000 0.25000 1.00000
  Cu5 Cu 0.83635 0.50000 0.50000 1.00000
  Cu6 Cu 0.16365 0.50000 0.50000 1.00000
  Cu7 Cu 0.41365 0.25000 0.75000 1.00000
  Cu8 Cu 0.08635 0.25000 0.75000 1.00000
  Cu9 Cu 0.33635 0.00000 0.50000 1.00000
  Cu10 Cu 0.66365 0.00000 0.50000 1.00000
  Cu11 Cu 0.91365 0.75000 0.75000 1.00000
  Cu12 Cu 0.58635 0.75000 0.75000 1.00000
  Cu13 Cu 0.33635 0.50000 0.00000 1.00000
  Cu14 Cu 0.66365 0.50000 0.00000 1.00000
  Cu15 Cu 0.91365 0.25000 0.25000 1.00000
  Cu16 Cu 0.58635 0.25000 0.25000 1.00000
  Ir1 Ir 0.00000 0.41477 0.00000 1.00000
  Ir2 Ir 0.00000 0.58523 0.00000 1.00000
  Ir3 Ir 0.25000 0.33523 0.25000 1.00000
  Ir4 Ir 0.25000 0.16477 0.25000 1.00000
  Ir5 Ir 0.00000 0.91477 0.50000 1.00000
  Ir6 Ir 0.00000 0.08523 0.50000 1.00000
  Ir7 Ir 0.25000 0.83523 0.75000 1.00000
  Ir8 Ir 0.25000 0.66477 0.75000 1.00000
  Ir9 Ir 0.50000 0.41477 0.50000 1.00000
  Ir10 Ir 0.50000 0.58523 0.50000 1.00000
  Ir11 Ir 0.75000 0.33523 0.75000 1.00000
  Ir12 Ir 0.75000 0.16477 0.75000 1.00000
  Ir13 Ir 0.50000 0.91477 0.00000 1.00000
  Ir14 Ir 0.50000 0.08523 0.00000 1.00000
  Ir15 Ir 0.75000 0.83523 0.25000 1.00000
  Ir16 Ir 0.75000 0.66477 0.25000 1.00000
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