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Li5Cd(InAu)2

Alexandria ALEX

Alex-ID: agm005136520 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li5Cd(InAu)2
Alex-ID
agm005136520
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
377.92
ų
Cell a
3.9866
Å
Cell b
9.7364
Å
Cell c
9.7364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cd(InAu)2
Li
10.00 · 50.0%
Cd
2.00 · 10.0%
In
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-51.7183
eV
Raw total energy
-51.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
7.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Li6Cd5Au Li3Cd2In Li2InAu

Computed at

2022-07-14 21:51:01.538730

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: agm005136520).

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 agm005136520
data_agm005136520
_cell_length_a     3.98661
_cell_length_b     9.73638
_cell_length_c     9.73638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.91943
_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 0.50000 0.19833 0.07955 1.00000
  Li2 Li 0.50000 0.80167 0.92045 1.00000
  Li3 Li 0.50000 0.07955 0.80167 1.00000
  Li4 Li 0.50000 0.69833 0.42045 1.00000
  Li5 Li 0.50000 0.92045 0.19833 1.00000
  Li6 Li 0.50000 0.30167 0.57955 1.00000
  Li7 Li 0.50000 0.57955 0.69833 1.00000
  Li8 Li 0.50000 0.42045 0.30167 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.66634 0.16634 1.00000
  In2 In 0.00000 0.33366 0.83366 1.00000
  In3 In 0.00000 0.16634 0.33366 1.00000
  In4 In 0.00000 0.83366 0.66634 1.00000
  Au1 Au 0.00000 0.12951 0.62951 1.00000
  Au2 Au 0.00000 0.87049 0.37049 1.00000
  Au3 Au 0.00000 0.62951 0.87049 1.00000
  Au4 Au 0.00000 0.37049 0.12951 1.00000
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