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LiZn2Cd3

Alexandria ALEX

Alex-ID: agm017887422 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LiZn2Cd3
Alex-ID
agm017887422
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
224.63
ų
Cell a
4.5957
Å
Cell b
5.1728
Å
Cell c
9.4492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn2Cd3
Li
2.00 · 16.7%
Zn
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-15.0647
eV
Raw total energy
-15.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.6251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5785_spg26

Decomposition

LiCd3 Zn

Computed at

2025-04-14 02:59:28

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: agm017887422).

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 agm017887422
data_agm017887422
_cell_length_a     4.59565
_cell_length_b     5.17283
_cell_length_c     9.44923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.63165
_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 0.60947 0.57279 1.00000
  Li2 Li 0.00000 0.10947 0.42721 1.00000
  Zn1 Zn 0.00000 0.56981 0.27986 1.00000
  Zn2 Zn 0.00000 0.06981 0.72014 1.00000
  Zn3 Zn 0.50000 0.43119 0.41944 1.00000
  Zn4 Zn 0.50000 0.93119 0.58056 1.00000
  Cd1 Cd 0.50000 0.42528 0.10227 1.00000
  Cd2 Cd 0.50000 0.92528 0.89773 1.00000
  Cd3 Cd 0.00000 0.54376 0.90380 1.00000
  Cd4 Cd 0.00000 0.04376 0.09620 1.00000
  Cd5 Cd 0.50000 0.42104 0.71564 1.00000
  Cd6 Cd 0.50000 0.92104 0.28436 1.00000
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