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La12Ir5Rh2

Alexandria ALEX

Alex-ID: agm005669191 · Space group: C2/m (#12)

Basic Information

Formula
La12Ir5Rh2
Alex-ID
agm005669191
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
588.34
ų
Cell a
7.9094
Å
Cell b
8.6700
Å
Cell c
10.1167
Å
α angle
105.65
°
β angle
90.00
°
γ angle
117.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ir5Rh2
La
12.00 · 63.2%
Ir
5.00 · 26.3%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.5949
eV/atom
Corrected total energy
-129.4406
eV
Raw total energy
-129.4406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

La5Ir3 La4Rh3 La2Ir

Computed at

2023-06-27 18:43:20.928411

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: agm005669191).

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 agm005669191
data_agm005669191
_cell_length_a     7.90937
_cell_length_b     8.67004
_cell_length_c     10.11667
_cell_angle_alpha  105.64670
_cell_angle_beta   90.00000
_cell_angle_gamma  117.13781
_cell_volume       588.33699
_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 0.92409 0.84818 0.17527 1.00000
  La2 La 0.07002 0.62599 0.85397 1.00000
  La3 La 0.55598 0.62599 0.85397 1.00000
  La4 La 0.11504 0.73482 0.48503 1.00000
  La5 La 0.61978 0.73482 0.48503 1.00000
  La6 La 0.52603 0.05206 0.82409 1.00000
  La7 La 0.47397 0.94794 0.17591 1.00000
  La8 La 0.88496 0.26518 0.51497 1.00000
  La9 La 0.38022 0.26518 0.51497 1.00000
  La10 La 0.92998 0.37401 0.14603 1.00000
  La11 La 0.44402 0.37401 0.14603 1.00000
  La12 La 0.07591 0.15182 0.82473 1.00000
  Ir1 Ir 0.29700 0.59401 0.62335 1.00000
  Ir2 Ir 0.27619 0.55238 0.04073 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.72381 0.44762 0.95927 1.00000
  Ir5 Ir 0.70300 0.40599 0.37665 1.00000
  Rh1 Rh 0.78636 0.00000 0.00000 1.00000
  Rh2 Rh 0.21364 0.00000 0.00000 1.00000
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