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Na(Li5Cd2)2

Alexandria ALEX

Alex-ID: agm005998944 · Space group: I4/m (#87)

Basic Information

Formula
Na(Li5Cd2)2
Alex-ID
agm005998944
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
314.17
ų
Cell a
8.7312
Å
Cell b
7.4190
Å
Cell c
7.4190
Å
α angle
69.74
°
β angle
53.95
°
γ angle
53.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Li5Cd2)2
Na
1.00 · 6.7%
Li
10.00 · 66.7%
Cd
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-24.8789
eV
Raw total energy
-24.8789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Li2Cd Li3Cd Na

Computed at

2023-08-08 08:18:25.511541

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: agm005998944).

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 agm005998944
data_agm005998944
_cell_length_a     8.73122
_cell_length_b     7.41897
_cell_length_c     7.41897
_cell_angle_alpha  69.74127
_cell_angle_beta   53.95372
_cell_angle_gamma  53.95372
_cell_volume       314.17159
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25000 0.50000 0.50000 1.00000
  Li2 Li 0.55404 0.32862 0.89296 1.00000
  Li3 Li 0.11735 0.10704 0.32862 1.00000
  Li4 Li 0.55300 0.89296 0.67138 1.00000
  Li5 Li 0.77562 0.67138 0.10704 1.00000
  Li6 Li 0.44596 0.67138 0.10704 1.00000
  Li7 Li 0.75000 0.50000 0.50000 1.00000
  Li8 Li 0.22438 0.32862 0.89296 1.00000
  Li9 Li 0.44700 0.10704 0.32862 1.00000
  Li10 Li 0.88265 0.89296 0.67138 1.00000
  Cd1 Cd 0.34035 0.75834 0.56096 1.00000
  Cd2 Cd 0.90131 0.43904 0.75834 1.00000
  Cd3 Cd 0.09869 0.56096 0.24166 1.00000
  Cd4 Cd 0.65965 0.24166 0.43904 1.00000
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