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La3IrRh

Alexandria ALEX

Alex-ID: agm005745238 · Space group: C2/m (#12)

Basic Information

Formula
La3IrRh
Alex-ID
agm005745238
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.13
ų
Cell a
4.3034
Å
Cell b
10.7702
Å
Cell c
7.7675
Å
α angle
61.18
°
β angle
73.92
°
γ angle
78.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3IrRh
La
6.00 · 60.0%
Ir
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.6715
eV/atom
Corrected total energy
-68.7045
eV
Raw total energy
-68.7045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.1760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6500_spg12

Decomposition

La5Ir3 La4Rh3

Computed at

2023-07-05 17:14:55.083698

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: agm005745238).

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 agm005745238
data_agm005745238
_cell_length_a     4.30343
_cell_length_b     10.77017
_cell_length_c     7.76746
_cell_angle_alpha  61.17624
_cell_angle_beta   73.91777
_cell_angle_gamma  78.47563
_cell_volume       302.12557
_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 0.03295 0.19863 0.73547 1.00000
  La2 La 0.96705 0.80137 0.26453 1.00000
  La3 La 0.64345 0.49137 0.22173 1.00000
  La4 La 0.35655 0.50863 0.77827 1.00000
  La5 La 0.69552 0.86759 0.74138 1.00000
  La6 La 0.30448 0.13241 0.25862 1.00000
  Ir1 Ir 0.16315 0.68312 0.99058 1.00000
  Ir2 Ir 0.83685 0.31688 0.00942 1.00000
  Rh1 Rh 0.33796 0.81560 0.50849 1.00000
  Rh2 Rh 0.66204 0.18440 0.49151 1.00000
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