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Li2Ir5Rh4

Alexandria ALEX

Alex-ID: agm005662097 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ir5Rh4
Alex-ID
agm005662097
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.15
ų
Cell a
2.6836
Å
Cell b
6.6242
Å
Cell c
9.0718
Å
α angle
99.72
°
β angle
98.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ir5Rh4
Li
2.00 · 18.2%
Ir
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-76.7895
eV
Raw total energy
-76.7895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Ir2Rh5 LiRh3 LiIr3

Computed at

2023-06-22 00:40:38.777387

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: agm005662097).

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 agm005662097
data_agm005662097
_cell_length_a     2.68358
_cell_length_b     6.62419
_cell_length_c     9.07176
_cell_angle_alpha  99.72124
_cell_angle_beta   98.50570
_cell_angle_gamma  90.00005
_cell_volume       157.14904
_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
  Li1 Li 0.90795 0.26463 0.81589 1.00000
  Li2 Li 0.09205 0.73537 0.18411 1.00000
  Ir1 Ir 0.13835 0.10643 0.27670 1.00000
  Ir2 Ir 0.86165 0.89357 0.72330 1.00000
  Ir3 Ir 0.23258 0.82418 0.46516 1.00000
  Ir4 Ir 0.50000 0.00000 0.00000 1.00000
  Ir5 Ir 0.76742 0.17582 0.53484 1.00000
  Rh1 Rh 0.67907 0.47280 0.35814 1.00000
  Rh2 Rh 0.04287 0.35902 0.08574 1.00000
  Rh3 Rh 0.32093 0.52720 0.64186 1.00000
  Rh4 Rh 0.95713 0.64098 0.91426 1.00000
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