Navigation

HEAS Data Platform · Materials Science Database

LiZn3Cd2

Alexandria ALEX

Alex-ID: agm030842963 · Space group: R-3m (#166)

Basic Information

Formula
LiZn3Cd2
Alex-ID
agm030842963
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.63
ų
Cell a
5.4065
Å
Cell b
5.4065
Å
Cell c
5.4065
Å
α angle
56.47
°
β angle
56.47
°
γ angle
56.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn3Cd2
Li
1.00 · 16.7%
Zn
3.00 · 50.0%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.0896
eV/atom
Corrected total energy
-8.1331
eV
Raw total energy
-8.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

LiZn3 LiCd3 Zn

Computed at

2025-04-13 16:30:26

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: agm030842963).

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 agm030842963
data_agm030842963
_cell_length_a     5.40650
_cell_length_b     5.40650
_cell_length_c     5.40650
_cell_angle_alpha  56.46917
_cell_angle_beta   56.46917
_cell_angle_gamma  56.46917
_cell_volume       102.62525
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.37529 0.37529 0.37529 1.00000
  Cd2 Cd 0.62471 0.62471 0.62471 1.00000
Get direct link