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Li4Cd3Ag

Alexandria ALEX

Alex-ID: agm005928811 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4Cd3Ag
Alex-ID
agm005928811
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.08
ų
Cell a
4.6031
Å
Cell b
4.6031
Å
Cell c
7.3628
Å
α angle
108.17
°
β angle
108.17
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cd3Ag
Cd
3.00 · 37.5%
Ag
1.00 · 12.5%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-15.1923
eV
Raw total energy
-15.1923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Li3Cd2Ag LiCd

Computed at

2023-10-20 01:22:00

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: agm005928811).

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 agm005928811
data_agm005928811
_cell_length_a     4.60306
_cell_length_b     4.60306
_cell_length_c     7.36280
_cell_angle_alpha  108.16755
_cell_angle_beta   108.16753
_cell_angle_gamma  89.78742
_cell_volume       140.08050
_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
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.74748 0.24748 0.49510 1.00000
  Cd3 Cd 0.25252 0.75252 0.50490 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.37918 0.37906 0.75823 1.00000
  Li2 Li 0.62082 0.62094 0.24177 1.00000
  Li3 Li 0.12094 0.12082 0.24177 1.00000
  Li4 Li 0.87906 0.87918 0.75823 1.00000
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