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Li2Cd3Au2

Alexandria ALEX

Alex-ID: agm005555552 · Space group: R-3m (#166)

Basic Information

Formula
Li2Cd3Au2
Alex-ID
agm005555552
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.48
ų
Cell a
4.5740
Å
Cell b
4.5741
Å
Cell c
7.7806
Å
α angle
90.46
°
β angle
106.97
°
γ angle
119.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3Au2
Li
2.00 · 28.6%
Cd
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.3357
eV/atom
Corrected total energy
-15.5027
eV
Raw total energy
-15.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
2.1888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

LiCd2Au LiAu

Computed at

2023-06-12 03:42:13.892435

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: agm005555552).

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 agm005555552
data_agm005555552
_cell_length_a     4.57401
_cell_length_b     4.57410
_cell_length_c     7.78058
_cell_angle_alpha  90.45580
_cell_angle_beta   106.97256
_cell_angle_gamma  119.33858
_cell_volume       133.48161
_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 0.21560 0.60634 0.82194 1.00000
  Li2 Li 0.78440 0.39366 0.17806 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.73684 0.86482 0.60166 1.00000
  Cd3 Cd 0.26316 0.13518 0.39834 1.00000
  Au1 Au 0.47124 0.73749 0.20874 1.00000
  Au2 Au 0.52876 0.26251 0.79126 1.00000
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