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Li8ZnCd5

Alexandria ALEX

Alex-ID: agm006114411 · Space group: I-4 (#82)

Basic Information

Formula
Li8ZnCd5
Alex-ID
agm006114411
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
268.80
ų
Cell a
8.3118
Å
Cell b
7.0435
Å
Cell c
7.0435
Å
α angle
69.63
°
β angle
53.84
°
γ angle
53.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8ZnCd5
Li
8.00 · 57.1%
Zn
1.00 · 7.1%
Cd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-22.9065
eV
Raw total energy
-22.9065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Li5Cd4 Li2Cd LiZn

Computed at

2023-08-11 04:42:54.601900

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: agm006114411).

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 agm006114411
data_agm006114411
_cell_length_a     8.31182
_cell_length_b     7.04353
_cell_length_c     7.04353
_cell_angle_alpha  69.62651
_cell_angle_beta   53.84068
_cell_angle_gamma  53.84068
_cell_volume       268.80144
_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 0.76575 0.24382 0.89250 1.00000
  Li2 Li 0.34175 0.89250 0.75618 1.00000
  Li3 Li 0.82661 0.76532 0.58367 1.00000
  Li4 Li 0.58971 0.58367 0.23468 1.00000
  Li5 Li 0.40807 0.41633 0.76532 1.00000
  Li6 Li 0.99043 0.10750 0.24382 1.00000
  Li7 Li 0.90207 0.75618 0.10750 1.00000
  Li8 Li 0.17561 0.23468 0.41633 1.00000
  Zn1 Zn 0.75000 0.50000 0.50000 1.00000
  Cd1 Cd 0.27998 0.59812 0.16737 1.00000
  Cd2 Cd 0.55265 0.16737 0.40188 1.00000
  Cd3 Cd 0.04548 0.40188 0.83263 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Cd5 Cd 0.12190 0.83263 0.59812 1.00000
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