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LiCd4Cu

Alexandria ALEX

Alex-ID: agm005854635 · Space group: Immm (#71)

Basic Information

Formula
LiCd4Cu
Alex-ID
agm005854635
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.69
ų
Cell a
5.1663
Å
Cell b
7.1711
Å
Cell c
7.8687
Å
α angle
117.11
°
β angle
108.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd4Cu
Li
2.00 · 16.7%
Cd
8.00 · 66.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-20.0836
eV
Raw total energy
-20.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
2.7060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

LiCd3 Cu Cd

Computed at

2023-07-29 00:22:17.881277

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: agm005854635).

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 agm005854635
data_agm005854635
_cell_length_a     5.16631
_cell_length_b     7.17114
_cell_length_c     7.86870
_cell_angle_alpha  117.10836
_cell_angle_beta   108.91118
_cell_angle_gamma  89.99999
_cell_volume       241.68501
_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 0.19431 0.19633 0.39265 1.00000
  Li2 Li 0.80569 0.80367 0.60735 1.00000
  Cd1 Cd 0.81319 0.31549 0.63098 1.00000
  Cd2 Cd 0.62894 0.36212 0.25852 1.00000
  Cd3 Cd 0.00000 0.18857 0.00000 1.00000
  Cd4 Cd 0.37106 0.10361 0.74148 1.00000
  Cd5 Cd 0.18681 0.68451 0.36902 1.00000
  Cd6 Cd 0.37106 0.63788 0.74148 1.00000
  Cd7 Cd 1.00000 0.81143 1.00000 1.00000
  Cd8 Cd 0.62894 0.89639 0.25852 1.00000
  Cu1 Cu 0.73459 0.50027 0.00054 1.00000
  Cu2 Cu 0.26541 0.49973 0.99946 1.00000
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