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La2IrRh2

Alexandria ALEX

Alex-ID: agm005419085 · Space group: I4/mmm (#139)

Basic Information

Formula
La2IrRh2
Alex-ID
agm005419085
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
112.33
ų
Cell a
8.6031
Å
Cell b
8.6031
Å
Cell c
8.6031
Å
α angle
155.15
°
β angle
155.15
°
γ angle
35.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2IrRh2
La
2.00 · 40.0%
Ir
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3575
eV/atom
Formation energy
-0.3831
eV/atom
Corrected total energy
-35.3341
eV
Raw total energy
-35.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5757
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

LaIrRh LaRh

Computed at

2023-03-17 20:06:13.771385

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: agm005419085).

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 agm005419085
data_agm005419085
_cell_length_a     8.60311
_cell_length_b     8.60311
_cell_length_c     8.60311
_cell_angle_alpha  155.14855
_cell_angle_beta   155.14855
_cell_angle_gamma  35.43233
_cell_volume       112.33229
_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 0.60456 0.60456 0.00000 1.00000
  La2 La 0.39544 0.39544 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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