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Li2Cd2AgAu2

Alexandria ALEX

Alex-ID: agm004555367 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd2AgAu2
Alex-ID
agm004555367
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.15
ų
Cell a
4.0733
Å
Cell b
5.0466
Å
Cell c
6.7290
Å
α angle
97.82
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2AgAu2
Li
2.00 · 28.6%
Cd
2.00 · 28.6%
Ag
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.3158
eV/atom
Corrected total energy
-17.2915
eV
Raw total energy
-17.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

CdAg3 LiCd2Au LiAu

Computed at

2022-06-22 05:27:56.586316

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: agm004555367).

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 agm004555367
data_agm004555367
_cell_length_a     4.07326
_cell_length_b     5.04661
_cell_length_c     6.72902
_cell_angle_alpha  97.81519
_cell_angle_beta   90.00000
_cell_angle_gamma  113.80117
_cell_volume       125.15316
_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 0.70946 0.41891 0.13525 1.00000
  Li2 Li 0.29054 0.58109 0.86475 1.00000
  Cd1 Cd 0.13660 0.27321 0.41849 1.00000
  Cd2 Cd 0.86340 0.72679 0.58151 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.59042 0.18084 0.73810 1.00000
  Au2 Au 0.40958 0.81916 0.26190 1.00000
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