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Li9IrRh2

Alexandria ALEX

Alex-ID: agm003536638 · Space group: P6/mmm (#191)

Basic Information

Formula
Li9IrRh2
Alex-ID
agm003536638
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
169.55
ų
Cell a
2.5877
Å
Cell b
8.6980
Å
Cell c
8.6980
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9IrRh2
Li
9.00 · 75.0%
Ir
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0759
eV/atom
Corrected total energy
-41.6996
eV
Raw total energy
-41.6996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
5.0683
Total magnetisation
1.2165
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Li6IrRh2 Li

Computed at

2022-03-18 22:36:29.843873

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: agm003536638).

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 agm003536638
data_agm003536638
_cell_length_a     2.58771
_cell_length_b     8.69804
_cell_length_c     8.69804
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.54644
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.33725 0.16862 1.00000
  Li5 Li 0.50000 0.16862 0.83138 1.00000
  Li6 Li 0.50000 0.16862 0.33725 1.00000
  Li7 Li 0.50000 0.83138 0.66275 1.00000
  Li8 Li 0.50000 0.83138 0.16862 1.00000
  Li9 Li 0.50000 0.66275 0.83138 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.33333 0.66667 1.00000
  Rh2 Rh 0.00000 0.66667 0.33333 1.00000
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