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Li2Cd4Ag5

Alexandria ALEX

Alex-ID: agm005641924 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd4Ag5
Alex-ID
agm005641924
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.13
ų
Cell a
4.0031
Å
Cell b
7.0897
Å
Cell c
8.2057
Å
α angle
91.19
°
β angle
103.78
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd4Ag5
Li
2.00 · 18.2%
Cd
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.0434
eV/atom
Corrected total energy
-22.2560
eV
Raw total energy
-22.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_721_spg12

Decomposition

LiCd3Ag2 CdAg3 LiCdAg2

Computed at

2023-06-21 23:54:23.703960

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: agm005641924).

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 agm005641924
data_agm005641924
_cell_length_a     4.00305
_cell_length_b     7.08968
_cell_length_c     8.20572
_cell_angle_alpha  91.19444
_cell_angle_beta   103.78020
_cell_angle_gamma  89.71313
_cell_volume       226.12880
_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 0.41753 0.38200 0.83735 1.00000
  Li2 Li 0.58247 0.61800 0.16265 1.00000
  Cd1 Cd 0.25512 0.16636 0.50579 1.00000
  Cd2 Cd 0.94749 0.70787 0.89391 1.00000
  Cd3 Cd 0.74488 0.83364 0.49421 1.00000
  Cd4 Cd 0.05251 0.29213 0.10609 1.00000
  Ag1 Ag 0.80634 0.45216 0.61448 1.00000
  Ag2 Ag 0.19366 0.54784 0.38552 1.00000
  Ag3 Ag 0.88559 0.09930 0.76910 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.11441 0.90070 0.23090 1.00000
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