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Li2Cd5In2Ag

Alexandria ALEX

Alex-ID: agm005136156 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Cd5In2Ag
Alex-ID
agm005136156
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
423.27
ų
Cell a
4.4287
Å
Cell b
9.7762
Å
Cell c
9.7762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd5In2Ag
Li
4.00 · 20.0%
Cd
10.00 · 50.0%
In
4.00 · 20.0%
Ag
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-34.9371
eV
Raw total energy
-34.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiCd2Ag CdIn6 LiCd3 LiInAg2

Computed at

2022-07-14 20:38:56.880274

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: agm005136156).

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 agm005136156
data_agm005136156
_cell_length_a     4.42871
_cell_length_b     9.77618
_cell_length_c     9.77618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.26809
_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 0.00000 0.11975 0.61975 1.00000
  Li2 Li 0.00000 0.88025 0.38025 1.00000
  Li3 Li 0.00000 0.61975 0.88025 1.00000
  Li4 Li 0.00000 0.38025 0.11975 1.00000
  Cd1 Cd 0.50000 0.19807 0.08255 1.00000
  Cd2 Cd 0.50000 0.80193 0.91745 1.00000
  Cd3 Cd 0.50000 0.08255 0.80193 1.00000
  Cd4 Cd 0.50000 0.69807 0.41745 1.00000
  Cd5 Cd 0.50000 0.91745 0.19807 1.00000
  Cd6 Cd 0.50000 0.30193 0.58255 1.00000
  Cd7 Cd 0.50000 0.58255 0.69807 1.00000
  Cd8 Cd 0.50000 0.41745 0.30193 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67331 0.17331 1.00000
  In2 In 0.00000 0.32669 0.82669 1.00000
  In3 In 0.00000 0.17331 0.32669 1.00000
  In4 In 0.00000 0.82669 0.67331 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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