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LiCd3Rh

Alexandria ALEX

Alex-ID: agm005779903 · Space group: P-1 (#2)

Basic Information

Formula
LiCd3Rh
Alex-ID
agm005779903
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.89
ų
Cell a
4.7459
Å
Cell b
5.6969
Å
Cell c
7.2323
Å
α angle
100.51
°
β angle
108.35
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd3Rh
Li
2.00 · 20.0%
Cd
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-25.8540
eV
Raw total energy
-25.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
3.2915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

LiCd3 Cd41Rh8 LiCd2Rh

Computed at

2023-07-04 16:09:13.893657

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: agm005779903).

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 agm005779903
data_agm005779903
_cell_length_a     4.74587
_cell_length_b     5.69687
_cell_length_c     7.23233
_cell_angle_alpha  100.51001
_cell_angle_beta   108.35485
_cell_angle_gamma  90.99732
_cell_volume       181.88787
_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 0.37572 0.84252 0.85845 1.00000
  Li2 Li 0.66810 0.73569 0.29546 1.00000
  Cd1 Cd 0.06557 0.54266 0.09065 1.00000
  Cd2 Cd 0.44215 0.34275 0.85603 1.00000
  Cd3 Cd 0.60193 0.23574 0.29821 1.00000
  Cd4 Cd 0.97843 0.03553 0.06336 1.00000
  Cd5 Cd 0.25122 0.93786 0.48606 1.00000
  Cd6 Cd 0.79275 0.64084 0.66813 1.00000
  Rh1 Rh 0.18641 0.43601 0.47092 1.00000
  Rh2 Rh 0.85757 0.14263 0.68313 1.00000
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