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Li2CdAg3

Alexandria ALEX

Alex-ID: agm005608312 · Space group: C2/c (#15)

Basic Information

Formula
Li2CdAg3
Alex-ID
agm005608312
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
215.42
ų
Cell a
4.8751
Å
Cell b
4.8751
Å
Cell c
9.6156
Å
α angle
89.19
°
β angle
89.19
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdAg3
Li
4.00 · 33.3%
Cd
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-28.1837
eV
Raw total energy
-28.1837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
3.7611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2078_spg15

Decomposition

LiCdAg2 LiAg

Computed at

2023-08-19 05:43:23.554514

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: agm005608312).

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 agm005608312
data_agm005608312
_cell_length_a     4.87507
_cell_length_b     4.87508
_cell_length_c     9.61560
_cell_angle_alpha  89.18877
_cell_angle_beta   89.18903
_cell_angle_gamma  109.45421
_cell_volume       215.41595
_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 0.13587 0.64135 0.61768 1.00000
  Li2 Li 0.64135 0.13587 0.11768 1.00000
  Li3 Li 0.35865 0.86413 0.88232 1.00000
  Li4 Li 0.86413 0.35865 0.38232 1.00000
  Cd1 Cd 0.92170 0.07830 0.75000 1.00000
  Cd2 Cd 0.07830 0.92170 0.25000 1.00000
  Ag1 Ag 0.43996 0.56004 0.25000 1.00000
  Ag2 Ag 0.56004 0.43996 0.75000 1.00000
  Ag3 Ag 0.80994 0.68636 0.99849 1.00000
  Ag4 Ag 0.31364 0.19006 0.50151 1.00000
  Ag5 Ag 0.68636 0.80994 0.49849 1.00000
  Ag6 Ag 0.19006 0.31364 0.00151 1.00000
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