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In8Cu6Ir

Alexandria ALEX

Alex-ID: agm072359635 · Space group: R-3 (#148)

Basic Information

Formula
In8Cu6Ir
Alex-ID
agm072359635
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.05
ų
Cell a
6.6955
Å
Cell b
6.6955
Å
Cell c
6.6955
Å
α angle
89.09
°
β angle
89.09
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Cu6Ir
In
8.00 · 53.3%
Cu
6.00 · 40.0%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-55.2499
eV
Raw total energy
-55.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

In3Ir In Cu

Computed at

2024-10-05 22:03:54.415085

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: agm072359635).

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 agm072359635
data_agm072359635
_cell_length_a     6.69554
_cell_length_b     6.69554
_cell_length_c     6.69554
_cell_angle_alpha  89.09016
_cell_angle_beta   89.09016
_cell_angle_gamma  89.09016
_cell_volume       300.05082
_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
  In1 In 0.22503 0.22503 0.22503 1.00000
  In2 In 0.77497 0.77497 0.77497 1.00000
  In3 In 0.76361 0.10291 0.32790 1.00000
  In4 In 0.32790 0.76361 0.10291 1.00000
  In5 In 0.10291 0.32790 0.76361 1.00000
  In6 In 0.23639 0.89709 0.67210 1.00000
  In7 In 0.67210 0.23639 0.89709 1.00000
  In8 In 0.89709 0.67210 0.23639 1.00000
  Cu1 Cu 0.22925 0.54910 0.45708 1.00000
  Cu2 Cu 0.45708 0.22925 0.54910 1.00000
  Cu3 Cu 0.54910 0.45708 0.22925 1.00000
  Cu4 Cu 0.77075 0.45090 0.54292 1.00000
  Cu5 Cu 0.54292 0.77075 0.45090 1.00000
  Cu6 Cu 0.45090 0.54292 0.77075 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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