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Li2Cd3Ag2

Alexandria ALEX

Alex-ID: agm009746596 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd3Ag2
Alex-ID
agm009746596
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.16
ų
Cell a
5.1261
Å
Cell b
5.1261
Å
Cell c
6.6916
Å
α angle
81.84
°
β angle
81.84
°
γ angle
48.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3Ag2
Li
2.00 · 28.6%
Cd
3.00 · 42.9%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.1972
eV/atom
Corrected total energy
-13.6811
eV
Raw total energy
-13.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
1.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Li2Cd3Ag LiCdAg2 LiCd2Ag

Computed at

2024-05-10 02:02:10.650683

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: agm009746596).

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 agm009746596
data_agm009746596
_cell_length_a     5.12615
_cell_length_b     5.12615
_cell_length_c     6.69158
_cell_angle_alpha  81.83780
_cell_angle_beta   81.83780
_cell_angle_gamma  48.53488
_cell_volume       130.15746
_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 0.57819 0.57819 0.27208 1.00000
  Li2 Li 0.42181 0.42181 0.72792 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.86010 0.86010 0.43188 1.00000
  Cd3 Cd 0.13990 0.13990 0.56812 1.00000
  Ag1 Ag 0.71281 0.71281 0.85706 1.00000
  Ag2 Ag 0.28719 0.28719 0.14294 1.00000
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