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La3Ga3Ir

Alexandria ALEX

Alex-ID: agm048178342 · Space group: Imm2 (#44)

Basic Information

Formula
La3Ga3Ir
Alex-ID
agm048178342
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
181.08
ų
Cell a
10.0163
Å
Cell b
10.0163
Å
Cell c
10.0163
Å
α angle
155.23
°
β angle
154.50
°
γ angle
35.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ga3Ir
La
3.00 · 42.9%
Ga
3.00 · 42.9%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.6511
eV/atom
Corrected total energy
-37.2888
eV
Raw total energy
-37.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7616
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

LaGa2 La3(GaIr)2 La5Ir3

Computed at

2025-06-12 03:58:53

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: agm048178342).

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 agm048178342
data_agm048178342
_cell_length_a     10.01628
_cell_length_b     10.01628
_cell_length_c     10.01628
_cell_angle_alpha  155.22532
_cell_angle_beta   154.49805
_cell_angle_gamma  35.85192
_cell_volume       181.07729
_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 0.17888 0.17888 0.00000 1.00000
  La2 La 0.81337 0.81337 0.00000 1.00000
  La3 La 0.50273 0.00273 0.50000 1.00000
  Ga1 Ga 0.35947 0.35947 0.00000 1.00000
  Ga2 Ga 0.63686 0.63686 0.00000 1.00000
  Ga3 Ga 0.93810 0.43810 0.50000 1.00000
  Ir1 Ir 0.07178 0.57178 0.50000 1.00000
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