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Li2Cd3Ag7

Alexandria ALEX

Alex-ID: agm005603907 · Space group: P-1 (#2)

Basic Information

Formula
Li2Cd3Ag7
Alex-ID
agm005603907
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.87
ų
Cell a
5.1611
Å
Cell b
5.0274
Å
Cell c
9.6255
Å
α angle
89.13
°
β angle
100.00
°
γ angle
68.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3Ag7
Li
2.00 · 16.7%
Cd
3.00 · 25.0%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-27.2461
eV
Raw total energy
-27.2461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_225_spg2

Decomposition

CdAg3 LiCdAg2

Computed at

2023-06-13 11:13:07.874068

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: agm005603907).

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 agm005603907
data_agm005603907
_cell_length_a     5.16114
_cell_length_b     5.02743
_cell_length_c     9.62547
_cell_angle_alpha  89.13492
_cell_angle_beta   100.00009
_cell_angle_gamma  68.42142
_cell_volume       227.87025
_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 0.78396 0.54291 0.36941 1.00000
  Li2 Li 0.21604 0.45709 0.63059 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.11273 0.91249 0.33431 1.00000
  Cd3 Cd 0.88727 0.08751 0.66569 1.00000
  Ag1 Ag 0.45978 0.25728 0.41249 1.00000
  Ag2 Ag 0.54022 0.74272 0.58751 1.00000
  Ag3 Ag 0.06035 0.46647 0.15441 1.00000
  Ag4 Ag 0.00000 0.00000 0.00000 1.00000
  Ag5 Ag 0.93965 0.53353 0.84559 1.00000
  Ag6 Ag 0.43607 0.02539 0.84177 1.00000
  Ag7 Ag 0.56393 0.97461 0.15823 1.00000
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