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LaGa3Ir2

Alexandria ALEX

Alex-ID: agm005703369 · Space group: C2/m (#12)

Basic Information

Formula
LaGa3Ir2
Alex-ID
agm005703369
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.08
ų
Cell a
4.1445
Å
Cell b
8.6621
Å
Cell c
9.9848
Å
α angle
103.99
°
β angle
90.00
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa3Ir2
La
3.00 · 16.7%
Ga
9.00 · 50.0%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.6474
eV/atom
Corrected total energy
-106.8661
eV
Raw total energy
-106.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
9.8454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

La2Ga5Ir3 LaGa2Ir3 Ga5Ir3

Computed at

2023-08-18 00:59:30.395373

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: agm005703369).

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 agm005703369
data_agm005703369
_cell_length_a     4.14448
_cell_length_b     8.66215
_cell_length_c     9.98482
_cell_angle_alpha  103.99349
_cell_angle_beta   90.00000
_cell_angle_gamma  103.84107
_cell_volume       337.08147
_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
  La1 La 0.15088 0.30176 0.69872 1.00000
  La2 La 0.84912 0.69824 0.30128 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.05183 0.10365 0.35917 1.00000
  Ga2 Ga 0.94817 0.89635 0.64083 1.00000
  Ga3 Ga 0.22187 0.44375 0.37699 1.00000
  Ga4 Ga 0.77813 0.55625 0.62301 1.00000
  Ga5 Ga 0.64473 0.28947 0.19526 1.00000
  Ga6 Ga 0.35527 0.71053 0.80474 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.34962 0.69923 0.06025 1.00000
  Ga9 Ga 0.65038 0.30077 0.93975 1.00000
  Ir1 Ir 0.20658 0.41315 0.09469 1.00000
  Ir2 Ir 0.79342 0.58685 0.90531 1.00000
  Ir3 Ir 0.49050 0.98101 0.22396 1.00000
  Ir4 Ir 0.50950 0.01899 0.77604 1.00000
  Ir5 Ir 0.35921 0.71842 0.55392 1.00000
  Ir6 Ir 0.64079 0.28158 0.44608 1.00000
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