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Li5(Cd6Ag)2

Alexandria ALEX

Alex-ID: agm005683482 · Space group: C2/m (#12)

Basic Information

Formula
Li5(Cd6Ag)2
Alex-ID
agm005683482
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.93
ų
Cell a
5.5122
Å
Cell b
7.8186
Å
Cell c
10.3104
Å
α angle
112.28
°
β angle
96.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(Cd6Ag)2
Li
5.00 · 26.3%
Cd
12.00 · 63.2%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-27.6763
eV
Raw total energy
-27.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_431_spg12

Decomposition

Li2Cd3Ag LiCd3 LiCd2Ag

Computed at

2023-06-25 23:00:53.438053

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: agm005683482).

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 agm005683482
data_agm005683482
_cell_length_a     5.51223
_cell_length_b     7.81859
_cell_length_c     10.31036
_cell_angle_alpha  112.28178
_cell_angle_beta   96.65747
_cell_angle_gamma  90.00000
_cell_volume       407.93492
_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 0.54409 0.28080 0.56161 1.00000
  Li2 Li 0.07716 0.37420 0.74840 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.92284 0.62580 0.25160 1.00000
  Li5 Li 0.45591 0.71920 0.43839 1.00000
  Cd1 Cd 0.04167 0.07616 0.15232 1.00000
  Cd2 Cd 0.82641 0.99364 0.59009 1.00000
  Cd3 Cd 0.82641 0.59645 0.59009 1.00000
  Cd4 Cd 0.36984 0.05237 0.72394 1.00000
  Cd5 Cd 0.36984 0.67157 0.72394 1.00000
  Cd6 Cd 0.59284 0.43152 0.86304 1.00000
  Cd7 Cd 0.40716 0.56848 0.13696 1.00000
  Cd8 Cd 0.63016 0.94763 0.27606 1.00000
  Cd9 Cd 0.63016 0.32843 0.27606 1.00000
  Cd10 Cd 0.17359 0.00636 0.40991 1.00000
  Cd11 Cd 0.17359 0.40355 0.40991 1.00000
  Cd12 Cd 0.95833 0.92384 0.84768 1.00000
  Ag1 Ag 1.00000 0.68492 0.00000 1.00000
  Ag2 Ag 0.00000 0.31508 1.00000 1.00000
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