Li5(ZnCd3)2

Alexandria ALEX

Alex-ID: agm005654048 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Li5(ZnCd3)2

Alex-ID

agm005654048

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

494.05

Å³

Cell a

3.0240

Cell b

9.6347

Cell c

16.9568

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li5(ZnCd3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0813

eV/atom

Formation energy

-0.1356

eV/atom

Corrected total energy

-38.8587

Raw total energy

-38.8587

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.9108

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Li3Cd4 LiCd2 LiZn3

Computed at

2023-06-20 02:39:25.654285

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: agm005654048).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654048
data_agm005654048
_cell_length_a     3.02404
_cell_length_b     9.63473
_cell_length_c     16.95679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.04907
_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 0.50000 0.31150 0.44802 1.00000
  Li2 Li 0.50000 0.68850 0.55198 1.00000
  Li3 Li 0.50000 0.81150 0.05198 1.00000
  Li4 Li 0.50000 0.18850 0.94802 1.00000
  Li5 Li 0.50000 0.58121 0.26931 1.00000
  Li6 Li 0.50000 0.41879 0.73069 1.00000
  Li7 Li 0.50000 0.08121 0.23069 1.00000
  Li8 Li 0.50000 0.91879 0.76931 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.34114 0.29195 1.00000
  Zn2 Zn 0.00000 0.65886 0.70805 1.00000
  Zn3 Zn 0.00000 0.84114 0.20805 1.00000
  Zn4 Zn 0.00000 0.15886 0.79195 1.00000
  Cd1 Cd 0.00000 0.09398 0.37253 1.00000
  Cd2 Cd 0.00000 0.90602 0.62747 1.00000
  Cd3 Cd 0.00000 0.59398 0.12747 1.00000
  Cd4 Cd 0.00000 0.40602 0.87253 1.00000
  Cd5 Cd 0.50000 0.32242 0.13875 1.00000
  Cd6 Cd 0.50000 0.67758 0.86125 1.00000
  Cd7 Cd 0.50000 0.82242 0.36125 1.00000
  Cd8 Cd 0.50000 0.17758 0.63875 1.00000
  Cd9 Cd 0.00000 0.55998 0.41566 1.00000
  Cd10 Cd 0.00000 0.44002 0.58434 1.00000
  Cd11 Cd 0.00000 0.05998 0.08434 1.00000
  Cd12 Cd 0.00000 0.94002 0.91566 1.00000

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