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Li2Cd3Ag2

Alexandria ALEX

Alex-ID: agm009852828 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd3Ag2
Alex-ID
agm009852828
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.27
ų
Cell a
5.1411
Å
Cell b
5.1411
Å
Cell c
6.6237
Å
α angle
82.59
°
β angle
97.41
°
γ angle
130.76
°

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
0.0181
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-13.5986
eV
Raw total energy
-13.5986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
1.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Li2Cd3Ag LiCdAg2 LiCd2Ag

Computed at

2025-05-19 09:18:48

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: agm009852828).

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 agm009852828
data_agm009852828
_cell_length_a     5.14114
_cell_length_b     5.14114
_cell_length_c     6.62374
_cell_angle_alpha  82.58550
_cell_angle_beta   97.41450
_cell_angle_gamma  130.75914
_cell_volume       131.26899
_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 0.42539 0.57461 0.29787 1.00000
  Li2 Li 0.57461 0.42539 0.70213 1.00000
  Cd1 Cd 0.71273 0.28727 0.15785 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.28727 0.71273 0.84215 1.00000
  Ag1 Ag 0.86067 0.13933 0.56839 1.00000
  Ag2 Ag 0.13933 0.86067 0.43161 1.00000
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