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Li5CdAg6

Alexandria ALEX

Alex-ID: agm003676068 · Space group: Immm (#71)

Basic Information

Formula
Li5CdAg6
Alex-ID
agm003676068
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.52
ų
Cell a
4.3779
Å
Cell b
8.3594
Å
Cell c
7.6724
Å
α angle
56.99
°
β angle
73.18
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5CdAg6
Li
5.00 · 41.7%
Cd
1.00 · 8.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.1958
eV/atom
Corrected total energy
-29.9501
eV
Raw total energy
-29.9501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LiCdAg2 LiAg

Computed at

2022-04-09 22:58:09.430037

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: agm003676068).

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 agm003676068
data_agm003676068
_cell_length_a     4.37795
_cell_length_b     8.35944
_cell_length_c     7.67240
_cell_angle_alpha  56.99082
_cell_angle_beta   73.18404
_cell_angle_gamma  57.92400
_cell_volume       199.51949
_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 0.15634 0.68731 1.00000
  Li2 Li 1.00000 0.32360 0.35280 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.67640 0.64720 1.00000
  Li5 Li 0.50000 0.84366 0.31269 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.73234 0.09755 0.34159 1.00000
  Ag2 Ag 0.26766 0.56086 0.34159 1.00000
  Ag3 Ag 0.22159 0.27992 1.00000 1.00000
  Ag4 Ag 0.77841 0.72008 0.00000 1.00000
  Ag5 Ag 0.73234 0.43914 0.65841 1.00000
  Ag6 Ag 0.26766 0.90245 0.65841 1.00000
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