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Li2Zn6Cd

Alexandria ALEX

Alex-ID: agm005603470 · Space group: Fm-3m (#225)

Basic Information

Formula
Li2Zn6Cd
Alex-ID
agm005603470
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
174.17
ų
Cell a
6.2685
Å
Cell b
6.2685
Å
Cell c
6.2685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn6Cd
Li
2.00 · 22.2%
Zn
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-11.6586
eV
Raw total energy
-11.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

LiZn3 LiCd3 Zn

Computed at

2023-07-08 12:35:26.207699

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: agm005603470).

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 agm005603470
data_agm005603470
_cell_length_a     6.26853
_cell_length_b     6.26853
_cell_length_c     6.26853
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       174.17370
_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 0.25000 0.25000 0.25000 1.00000
  Li2 Li 0.75000 0.75000 0.75000 1.00000
  Zn1 Zn 0.70935 0.70935 0.29065 1.00000
  Zn2 Zn 0.29065 0.70935 0.70935 1.00000
  Zn3 Zn 0.29065 0.70935 0.29065 1.00000
  Zn4 Zn 0.29065 0.29065 0.70935 1.00000
  Zn5 Zn 0.70935 0.29065 0.29065 1.00000
  Zn6 Zn 0.70935 0.29065 0.70935 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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