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LaTiGaIr2

Alexandria ALEX

Alex-ID: agm005017516 · Space group: I-4m2 (#119)

Basic Information

Formula
LaTiGaIr2
Alex-ID
agm005017516
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.04
ų
Cell a
4.1055
Å
Cell b
4.1055
Å
Cell c
6.5008
Å
α angle
108.41
°
β angle
108.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTiGaIr2
La
1.00 · 20.0%
Ti
1.00 · 20.0%
Ga
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.7841
eV/atom
Corrected total energy
-37.4944
eV
Raw total energy
-37.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

LaGaIr TiIr

Computed at

2022-08-05 03:16:11.247773

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: agm005017516).

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 agm005017516
data_agm005017516
_cell_length_a     4.10548
_cell_length_b     4.10548
_cell_length_c     6.50079
_cell_angle_alpha  108.40714
_cell_angle_beta   108.40714
_cell_angle_gamma  90.00000
_cell_volume       98.03841
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.61487 0.61487 0.22974 1.00000
  Ir2 Ir 0.38513 0.38513 0.77026 1.00000
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