Navigation

HEAS Data Platform · Materials Science Database

La4GaIr3

Alexandria ALEX

Alex-ID: agm006106325 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
La4GaIr3
Alex-ID
agm006106325
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
201.29
ų
Cell a
4.0537
Å
Cell b
4.4519
Å
Cell c
11.1539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4GaIr3
Ir
3.00 · 37.5%
Ga
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-54.8662
eV
Raw total energy
-54.8662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
4.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

La2GaIr2 La3(GaIr)2 La5Ir3

Computed at

2023-09-25 08:36:22.065515

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: agm006106325).

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 agm006106325
data_agm006106325
_cell_length_a     4.05369
_cell_length_b     4.45188
_cell_length_c     11.15391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.28913
_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 0.59090 1.00000
  Ir2 Ir 0.00000 0.00000 0.40692 1.00000
  Ir3 Ir 0.50000 0.00000 0.93909 1.00000
  Ga1 Ga 0.50000 0.50000 0.06306 1.00000
  La1 La 0.50000 0.50000 0.37319 1.00000
  La2 La 0.00000 0.50000 0.84868 1.00000
  La3 La 0.00000 0.00000 0.14411 1.00000
  La4 La 0.50000 0.00000 0.63403 1.00000
Get direct link