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Li5CdCu

Alexandria ALEX

Alex-ID: agm005759908 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5CdCu
Alex-ID
agm005759908
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
127.76
ų
Cell a
4.1227
Å
Cell b
4.1227
Å
Cell c
7.5166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5CdCu
Li
5.00 · 71.4%
Cd
1.00 · 14.3%
Cu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-14.5576
eV
Raw total energy
-14.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.3501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

Li4Cd Li7Cd Li6Cu7

Computed at

2023-07-14 07:40:57.541647

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: agm005759908).

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 agm005759908
data_agm005759908
_cell_length_a     4.12272
_cell_length_b     4.12272
_cell_length_c     7.51662
_cell_angle_alpha  90.00037
_cell_angle_beta   90.00071
_cell_angle_gamma  90.00462
_cell_volume       127.75847
_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 0.99999 0.25516 1.00000
  Li2 Li 0.99998 0.50000 0.25516 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00002 0.50000 0.74484 1.00000
  Li5 Li 0.50001 0.00001 0.74484 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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