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Ga6CuIr5

Alexandria ALEX

Alex-ID: agm006136451 · Space group: P2/m (#10)

Basic Information

Formula
Ga6CuIr5
Alex-ID
agm006136451
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.17
ų
Cell a
4.4495
Å
Cell b
5.8320
Å
Cell c
6.7480
Å
α angle
90.00
°
β angle
100.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6CuIr5
Ir
5.00 · 41.7%
Cu
1.00 · 8.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-70.5096
eV
Raw total energy
-70.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Ga5Ir3 Ga5CuIr6 Cu

Computed at

2023-08-25 23:39:34.777602

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: agm006136451).

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 agm006136451
data_agm006136451
_cell_length_a     4.44953
_cell_length_b     5.83196
_cell_length_c     6.74799
_cell_angle_alpha  89.99918
_cell_angle_beta   100.51146
_cell_angle_gamma  90.00031
_cell_volume       172.16800
_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 0.65707 0.50000 0.32487 1.00000
  Ir2 Ir 0.31383 0.99999 0.67722 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.68617 0.00001 0.32278 1.00000
  Ir5 Ir 0.34293 0.50000 0.67513 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.82513 0.74626 0.66083 1.00000
  Ga2 Ga 0.82514 0.25375 0.66086 1.00000
  Ga3 Ga 0.49999 0.24954 0.00000 1.00000
  Ga4 Ga 0.50001 0.75046 1.00000 1.00000
  Ga5 Ga 0.17486 0.74625 0.33914 1.00000
  Ga6 Ga 0.17487 0.25374 0.33917 1.00000
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