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Li2Cd2InAg5

Alexandria ALEX

Alex-ID: agm005136158 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Cd2InAg5
Alex-ID
agm005136158
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
374.31
ų
Cell a
4.2980
Å
Cell b
9.3322
Å
Cell c
9.3322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2InAg5
Li
4.00 · 20.0%
Cd
4.00 · 20.0%
In
2.00 · 10.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.0693
eV/atom
Corrected total energy
-46.7870
eV
Raw total energy
-46.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
6.8887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LiCd3Ag2 CdAg3 LiCdAg2 LiInAg2

Computed at

2022-07-14 20:32:58.370059

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: agm005136158).

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 agm005136158
data_agm005136158
_cell_length_a     4.29802
_cell_length_b     9.33217
_cell_length_c     9.33217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.31194
_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 0.12502 0.62502 1.00000
  Li2 Li 0.00000 0.87498 0.37498 1.00000
  Li3 Li 0.00000 0.62502 0.87498 1.00000
  Li4 Li 0.00000 0.37498 0.12502 1.00000
  Cd1 Cd 0.00000 0.66844 0.16844 1.00000
  Cd2 Cd 0.00000 0.33156 0.83156 1.00000
  Cd3 Cd 0.00000 0.16844 0.33156 1.00000
  Cd4 Cd 0.00000 0.83156 0.66844 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.19987 0.08672 1.00000
  Ag2 Ag 0.50000 0.80013 0.91328 1.00000
  Ag3 Ag 0.50000 0.08672 0.80013 1.00000
  Ag4 Ag 0.50000 0.69987 0.41328 1.00000
  Ag5 Ag 0.50000 0.91328 0.19987 1.00000
  Ag6 Ag 0.50000 0.30013 0.58672 1.00000
  Ag7 Ag 0.50000 0.58672 0.69987 1.00000
  Ag8 Ag 0.50000 0.41328 0.30013 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
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