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Ga4CoIr3

Alexandria ALEX

Alex-ID: agm005990210 · Space group: I4/mmm (#139)

Basic Information

Formula
Ga4CoIr3
Alex-ID
agm005990210
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.67
ų
Cell a
4.2853
Å
Cell b
4.2853
Å
Cell c
6.7482
Å
α angle
108.54
°
β angle
108.54
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4CoIr3
Ir
3.00 · 37.5%
Co
1.00 · 12.5%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-48.6620
eV
Raw total energy
-48.6620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.0840
Total magnetisation
0.5893
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ga5Ir3 Co GaIr

Computed at

2023-10-20 00:22:36

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: agm005990210).

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 agm005990210
data_agm005990210
_cell_length_a     4.28526
_cell_length_b     4.28531
_cell_length_c     6.74825
_cell_angle_alpha  108.54144
_cell_angle_beta   108.54490
_cell_angle_gamma  90.04436
_cell_volume       110.67143
_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 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.74785 0.24786 0.49569 1.00000
  Ir3 Ir 0.25215 0.75214 0.50431 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.37911 0.37915 0.75826 1.00000
  Ga2 Ga 0.62089 0.62085 0.24174 1.00000
  Ga3 Ga 0.12080 0.12089 0.24173 1.00000
  Ga4 Ga 0.87920 0.87911 0.75827 1.00000
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