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Li2ZnCdAu4

Alexandria ALEX

Alex-ID: agm033653053 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2ZnCdAu4
Alex-ID
agm033653053
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.99
ų
Cell a
8.0827
Å
Cell b
8.0827
Å
Cell c
8.0827
Å
α angle
32.30
°
β angle
32.30
°
γ angle
32.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnCdAu4
Li
2.00 · 25.0%
Zn
1.00 · 12.5%
Cd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.3916
eV/atom
Corrected total energy
-22.2715
eV
Raw total energy
-22.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1499
eV
DOS at Fermi level
2.3306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

LiCdAu2 LiZnAu2

Computed at

2024-11-15 05:25:26.701611

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: agm033653053).

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 agm033653053
data_agm033653053
_cell_length_a     8.08274
_cell_length_b     8.08274
_cell_length_c     8.08274
_cell_angle_alpha  32.29506
_cell_angle_beta   32.29506
_cell_angle_gamma  32.29506
_cell_volume       133.98937
_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 0.74844 0.74844 0.74844 1.00000
  Li2 Li 0.25156 0.25156 0.25156 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.38472 0.38472 0.38472 1.00000
  Au2 Au 0.87141 0.87141 0.87141 1.00000
  Au3 Au 0.12859 0.12859 0.12859 1.00000
  Au4 Au 0.61528 0.61528 0.61528 1.00000
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