Navigation

HEAS Data Platform · Materials Science Database

Li2Zn2Cd5

Alexandria ALEX

Alex-ID: agm003313627 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Zn2Cd5
Alex-ID
agm003313627
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
365.74
ų
Cell a
7.5255
Å
Cell b
5.8564
Å
Cell c
9.5707
Å
α angle
107.82
°
β angle
113.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Cd5
Li
4.00 · 22.2%
Zn
4.00 · 22.2%
Cd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-23.0470
eV
Raw total energy
-23.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
7.0548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_256_spg46

Decomposition

LiZn3 LiCd3 Zn

Computed at

2022-01-20 04:39:19.227172

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: agm003313627).

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 agm003313627
data_agm003313627
_cell_length_a     7.52545
_cell_length_b     5.85644
_cell_length_c     9.57069
_cell_angle_alpha  107.81573
_cell_angle_beta   113.15069
_cell_angle_gamma  90.00000
_cell_volume       365.73559
_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 1.00000 0.02542 0.00000 1.00000
  Li2 Li 0.50000 0.52542 0.00000 1.00000
  Li3 Li 0.19075 0.28711 0.50000 1.00000
  Li4 Li 0.80925 0.78711 0.50000 1.00000
  Zn1 Zn 0.17921 0.57051 0.05284 1.00000
  Zn2 Zn 0.82079 0.51767 0.94716 1.00000
  Zn3 Zn 0.37363 0.07051 0.05284 1.00000
  Zn4 Zn 0.62637 0.01767 0.94716 1.00000
  Cd1 Cd 0.14776 0.67349 0.77125 1.00000
  Cd2 Cd 0.85224 0.90224 0.22875 1.00000
  Cd3 Cd 0.12349 0.17349 0.77125 1.00000
  Cd4 Cd 0.87651 0.40224 0.22875 1.00000
  Cd5 Cd 0.42439 0.94070 0.31860 1.00000
  Cd6 Cd 0.57561 0.62210 0.68140 1.00000
  Cd7 Cd 0.39421 0.44070 0.31860 1.00000
  Cd8 Cd 0.60579 0.12210 0.68140 1.00000
  Cd9 Cd 0.19893 0.79675 0.50000 1.00000
  Cd10 Cd 0.80107 0.29675 0.50000 1.00000
Get direct link