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Li8(CdAg)3

Alexandria ALEX

Alex-ID: agm005695716 · Space group: Immm (#71)

Basic Information

Formula
Li8(CdAg)3
Alex-ID
agm005695716
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.65
ų
Cell a
4.5485
Å
Cell b
10.8491
Å
Cell c
7.7848
Å
α angle
134.17
°
β angle
106.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(CdAg)3
Li
8.00 · 57.1%
Cd
3.00 · 21.4%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.1214
eV/atom
Corrected total energy
-28.3353
eV
Raw total energy
-28.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_30_spg71

Decomposition

Li5Cd4 Li2Cd LiAg

Computed at

2023-06-29 10:13:56.004157

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: agm005695716).

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 agm005695716
data_agm005695716
_cell_length_a     4.54850
_cell_length_b     10.84906
_cell_length_c     7.78479
_cell_angle_alpha  134.17169
_cell_angle_beta   106.98611
_cell_angle_gamma  90.00000
_cell_volume       251.64644
_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 0.36339 0.10129 0.72679 1.00000
  Li2 Li 0.63661 0.89871 0.27321 1.00000
  Li3 Li 0.36339 0.62550 0.72679 1.00000
  Li4 Li 0.63661 0.37450 0.27321 1.00000
  Li5 Li 0.13577 0.75244 0.27153 1.00000
  Li6 Li 0.86423 0.24756 0.72847 1.00000
  Li7 Li 0.13577 0.51909 0.27153 1.00000
  Li8 Li 0.86423 0.48091 0.72847 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.21219 0.21219 0.42439 1.00000
  Cd3 Cd 0.78780 0.78781 0.57561 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.82766 1.00000 1.00000
  Ag3 Ag 0.00000 0.17234 0.00000 1.00000
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