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Ga7Ir5

Alexandria ALEX

Alex-ID: agm003293234 · Space group: C2/m (#12)

Basic Information

Formula
Ga7Ir5
Alex-ID
agm003293234
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.96
ų
Cell a
2.8782
Å
Cell b
6.1649
Å
Cell c
11.2289
Å
α angle
97.55
°
β angle
90.00
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga7Ir5
Ga
7.00 · 58.3%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.3261
eV/atom
Corrected total energy
-69.4239
eV
Raw total energy
-69.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
7.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_89_spg12

Decomposition

GaIr Ga5Ir3

Computed at

2022-01-17 04:13:09.605268

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: agm003293234).

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 agm003293234
data_agm003293234
_cell_length_a     2.87819
_cell_length_b     6.16490
_cell_length_c     11.22888
_cell_angle_alpha  97.54883
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49929
_cell_volume       191.96135
_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
  Ga1 Ga 0.20980 0.41960 0.67158 1.00000
  Ga2 Ga 0.79020 0.58040 0.32842 1.00000
  Ga3 Ga 0.02571 0.05141 0.24036 1.00000
  Ga4 Ga 0.97429 0.94859 0.75964 1.00000
  Ga5 Ga 0.67603 0.35206 0.07380 1.00000
  Ga6 Ga 0.50000 0.00000 0.50000 1.00000
  Ga7 Ga 0.32397 0.64794 0.92620 1.00000
  Ir1 Ir 0.15506 0.31012 0.43534 1.00000
  Ir2 Ir 0.84494 0.68988 0.56466 1.00000
  Ir3 Ir 0.35250 0.70499 0.16081 1.00000
  Ir4 Ir 0.64750 0.29501 0.83919 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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