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LiCd3Rh

Alexandria ALEX

Alex-ID: agm017386029 · Space group: Pm-3m (#221)

Basic Information

Formula
LiCd3Rh
Alex-ID
agm017386029
Elements
3
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
284.25
ų
Cell a
6.5751
Å
Cell b
6.5751
Å
Cell c
6.5751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd3Rh
Li
3.00 · 20.0%
Cd
9.00 · 60.0%
Rh
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-39.1967
eV
Raw total energy
-39.1967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_186_spg221

Decomposition

LiCd3 Cd41Rh8 LiCd2Rh

Computed at

2025-02-27 15:20:34

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: agm017386029).

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 agm017386029
data_agm017386029
_cell_length_a     6.57509
_cell_length_b     6.57509
_cell_length_c     6.57509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.25253
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.73281 0.73281 0.73281 1.00000
  Cd3 Cd 0.26719 0.26719 0.73281 1.00000
  Cd4 Cd 0.26719 0.73281 0.26719 1.00000
  Cd5 Cd 0.73281 0.26719 0.26719 1.00000
  Cd6 Cd 0.73281 0.73281 0.26719 1.00000
  Cd7 Cd 0.26719 0.26719 0.26719 1.00000
  Cd8 Cd 0.73281 0.26719 0.73281 1.00000
  Cd9 Cd 0.26719 0.73281 0.73281 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
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