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ZnCu2Ir3

Alexandria ALEX

Alex-ID: agm019297909 · Space group: C2/m (#12)

Basic Information

Formula
ZnCu2Ir3
Alex-ID
agm019297909
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.58
ų
Cell a
7.1123
Å
Cell b
7.1123
Å
Cell c
4.5628
Å
α angle
71.78
°
β angle
108.22
°
γ angle
157.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Ir3
Zn
1.00 · 16.7%
Cu
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-35.9831
eV
Raw total energy
-35.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1229
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Ir Cu ZnIr

Computed at

2025-04-13 18:29:54

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: agm019297909).

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 agm019297909
data_agm019297909
_cell_length_a     7.11228
_cell_length_b     7.11228
_cell_length_c     4.56285
_cell_angle_alpha  71.78039
_cell_angle_beta   108.21961
_cell_angle_gamma  157.82294
_cell_volume       82.58330
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.83147 0.16853 0.66330 1.00000
  Cu2 Cu 0.16853 0.83147 0.33670 1.00000
  Ir1 Ir 0.66671 0.33329 0.83385 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.33329 0.66671 0.16615 1.00000
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