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Na5(LiCd6)2

Alexandria ALEX

Alex-ID: agm005684167 · Space group: C2/m (#12)

Basic Information

Formula
Na5(LiCd6)2
Alex-ID
agm005684167
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.93
ų
Cell a
7.5369
Å
Cell b
8.0730
Å
Cell c
8.4402
Å
α angle
61.43
°
β angle
90.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(LiCd6)2
Na
5.00 · 26.3%
Li
2.00 · 10.5%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-23.2287
eV
Raw total energy
-23.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

LiCd NaCd2

Computed at

2023-06-25 23:19:27.121228

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: agm005684167).

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 agm005684167
data_agm005684167
_cell_length_a     7.53687
_cell_length_b     8.07299
_cell_length_c     8.44018
_cell_angle_alpha  61.42900
_cell_angle_beta   90.91176
_cell_angle_gamma  90.00000
_cell_volume       450.93281
_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 0.57513 0.75879 0.48243 1.00000
  Na2 Na 0.00140 0.70369 0.59262 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.99860 0.29631 0.40738 1.00000
  Na5 Na 0.42487 0.24121 0.51757 1.00000
  Li1 Li 0.00000 0.68968 0.00000 1.00000
  Li2 Li 1.00000 0.31032 1.00000 1.00000
  Cd1 Cd 0.10179 0.08659 0.82682 1.00000
  Cd2 Cd 0.74897 0.33105 0.70759 1.00000
  Cd3 Cd 0.74897 0.96136 0.70759 1.00000
  Cd4 Cd 0.32841 0.42168 0.76038 1.00000
  Cd5 Cd 0.32841 0.81794 0.76038 1.00000
  Cd6 Cd 0.67974 0.55165 0.89670 1.00000
  Cd7 Cd 0.32026 0.44835 0.10330 1.00000
  Cd8 Cd 0.67159 0.57832 0.23962 1.00000
  Cd9 Cd 0.67159 0.18206 0.23962 1.00000
  Cd10 Cd 0.25103 0.66895 0.29241 1.00000
  Cd11 Cd 0.25103 0.03864 0.29241 1.00000
  Cd12 Cd 0.89821 0.91341 0.17318 1.00000
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