Navigation

HEAS Data Platform · Materials Science Database

Li6Cd3Ag2

Alexandria ALEX

Alex-ID: agm005607292 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Cd3Ag2
Alex-ID
agm005607292
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.98
ų
Cell a
2.9900
Å
Cell b
9.0545
Å
Cell c
9.0548
Å
α angle
56.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Cd3Ag2
Li
6.00 · 54.5%
Cd
3.00 · 27.3%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-21.8504
eV
Raw total energy
-21.8504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
3.6482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_220_spg65

Decomposition

Li5Cd4 Li2Cd LiAg

Computed at

2023-06-12 15:48:36.088116

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: agm005607292).

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 agm005607292
data_agm005607292
_cell_length_a     2.99000
_cell_length_b     9.05455
_cell_length_c     9.05480
_cell_angle_alpha  56.73611
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.97571
_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 0.41782 0.41791 1.00000
  Li2 Li 0.50000 0.58218 0.58209 1.00000
  Li3 Li 0.50000 0.95055 0.35800 1.00000
  Li4 Li 0.50000 0.04945 0.64200 1.00000
  Li5 Li 0.50000 0.35807 0.95049 1.00000
  Li6 Li 0.50000 0.64193 0.04951 1.00000
  Cd1 Cd 0.00000 0.27039 0.27033 1.00000
  Cd2 Cd 0.00000 0.72961 0.72967 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.28379 0.71625 1.00000
  Ag2 Ag 0.00000 0.71621 0.28375 1.00000
Get direct link