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Na(Li5Cd)2

Alexandria ALEX

Alex-ID: agm003385974 · Space group: Fmmm (#69)

Basic Information

Formula
Na(Li5Cd)2
Alex-ID
agm003385974
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
283.64
ų
Cell a
5.7807
Å
Cell b
7.5942
Å
Cell c
7.5612
Å
α angle
81.63
°
β angle
67.53
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Li5Cd)2
Na
1.00 · 7.7%
Li
10.00 · 76.9%
Cd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-22.9387
eV
Raw total energy
-22.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Li4Cd Li7Cd Na

Computed at

2022-02-12 11:27:57.129209

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: agm003385974).

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 agm003385974
data_agm003385974
_cell_length_a     5.78071
_cell_length_b     7.59422
_cell_length_c     7.56118
_cell_angle_alpha  81.63441
_cell_angle_beta   67.52609
_cell_angle_gamma  67.62919
_cell_volume       283.64215
_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 0.35340 0.63963 0.65357 1.00000
  Li2 Li 0.64660 0.36037 0.34643 1.00000
  Li3 Li 0.99303 0.36037 0.65357 1.00000
  Li4 Li 0.00697 0.63963 0.34643 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.50000 0.00000 0.50000 1.00000
  Li7 Li 0.28241 0.22071 0.21448 1.00000
  Li8 Li 0.71759 0.77929 0.78552 1.00000
  Li9 Li 0.50311 0.77929 0.21448 1.00000
  Li10 Li 0.49689 0.22071 0.78552 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
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