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LiCd2(InIr)2

Alexandria ALEX

Alex-ID: agm024646768 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiCd2(InIr)2
Alex-ID
agm024646768
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.81
ų
Cell a
7.8190
Å
Cell b
7.8190
Å
Cell c
7.8190
Å
α angle
34.22
°
β angle
34.22
°
γ angle
34.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd2(InIr)2
Li
1.00 · 14.3%
Cd
2.00 · 28.6%
In
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.1629
eV/atom
Corrected total energy
-28.1622
eV
Raw total energy
-28.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

LiIn2Ir Li(In2Ir)2 LiIr3 Cd41Ir8

Computed at

2025-05-19 10:54:50

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: agm024646768).

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 agm024646768
data_agm024646768
_cell_length_a     7.81896
_cell_length_b     7.81896
_cell_length_c     7.81896
_cell_angle_alpha  34.21965
_cell_angle_beta   34.21965
_cell_angle_gamma  34.21965
_cell_volume       134.80538
_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 0.00000 1.00000
  Cd1 Cd 0.13116 0.13116 0.13116 1.00000
  Cd2 Cd 0.86884 0.86884 0.86884 1.00000
  In1 In 0.61490 0.61490 0.61490 1.00000
  In2 In 0.38510 0.38510 0.38510 1.00000
  Ir1 Ir 0.74184 0.74184 0.74184 1.00000
  Ir2 Ir 0.25816 0.25816 0.25816 1.00000
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