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Li3CdAg7

Alexandria ALEX

Alex-ID: agm003581990 · Space group: C2/m (#12)

Basic Information

Formula
Li3CdAg7
Alex-ID
agm003581990
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.69
ų
Cell a
5.3995
Å
Cell b
7.2965
Å
Cell c
7.2965
Å
α angle
83.11
°
β angle
121.25
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CdAg7
Li
3.00 · 27.3%
Cd
1.00 · 9.1%
Ag
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-26.5719
eV
Raw total energy
-26.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0602
eV
DOS at Fermi level
3.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_116_spg12

Decomposition

Li3Ag8 LiCdAg2 LiAg

Computed at

2022-04-02 23:14:37.143991

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: agm003581990).

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 agm003581990
data_agm003581990
_cell_length_a     5.39951
_cell_length_b     7.29653
_cell_length_c     7.29653
_cell_angle_alpha  83.10902
_cell_angle_beta   121.24821
_cell_angle_gamma  121.24821
_cell_volume       205.69048
_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 0.00000 0.76852 0.23148 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.23148 0.76852 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.31203 0.17849 0.17849 1.00000
  Ag2 Ag 0.33892 0.05939 0.58700 1.00000
  Ag3 Ag 0.66108 0.41300 0.94061 1.00000
  Ag4 Ag 0.33892 0.58700 0.05939 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
  Ag6 Ag 0.66108 0.94061 0.41300 1.00000
  Ag7 Ag 0.68797 0.82151 0.82151 1.00000
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