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GaFe3Ir4

Alexandria ALEX

Alex-ID: agm005990246 · Space group: Pmma (#51)

Basic Information

Formula
GaFe3Ir4
Alex-ID
agm005990246
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
217.43
ų
Cell a
4.4940
Å
Cell b
5.5789
Å
Cell c
8.6724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe3Ir4
Ir
8.00 · 50.0%
Fe
6.00 · 37.5%
Ga
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-129.0036
eV
Raw total energy
-129.0036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.1529
Total magnetisation
17.1735
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

GaFeIr2 FeIr

Computed at

2023-09-24 08:14:36.551586

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: agm005990246).

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 agm005990246
data_agm005990246
_cell_length_a     4.49395
_cell_length_b     5.57888
_cell_length_c     8.67235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.42661
_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 0.50000 0.75419 0.00000 1.00000
  Ir2 Ir 0.50000 0.75419 0.50000 1.00000
  Ir3 Ir 0.50000 0.24581 0.00000 1.00000
  Ir4 Ir 0.50000 0.24581 0.50000 1.00000
  Ir5 Ir 0.12870 0.75315 0.75000 1.00000
  Ir6 Ir 0.87130 0.75315 0.25000 1.00000
  Ir7 Ir 0.87130 0.24685 0.25000 1.00000
  Ir8 Ir 0.12870 0.24685 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.63697 0.00000 0.75000 1.00000
  Fe4 Fe 0.36303 0.00000 0.25000 1.00000
  Fe5 Fe 0.62373 0.50000 0.75000 1.00000
  Fe6 Fe 0.37627 0.50000 0.25000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
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