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NaLi9Cd2

Alexandria ALEX

Alex-ID: agm101486263 · Space group: P6/mmm (#191)

Basic Information

Formula
NaLi9Cd2
Alex-ID
agm101486263
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
252.60
ų
Cell a
9.8293
Å
Cell b
9.8293
Å
Cell c
3.0189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi9Cd2
Na
1.00 · 8.3%
Li
9.00 · 75.0%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-21.1488
eV
Raw total energy
-21.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
5.8991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Li4Cd Li7Cd Na

Computed at

2025-05-19 23:25:12

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: agm101486263).

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 agm101486263
data_agm101486263
_cell_length_a     9.82932
_cell_length_b     9.82932
_cell_length_c     3.01894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.59953
_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 0.18328 0.81672 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.18328 0.36657 0.50000 1.00000
  Li5 Li 0.81672 0.18328 0.50000 1.00000
  Li6 Li 0.36657 0.18328 0.50000 1.00000
  Li7 Li 0.81672 0.63343 0.50000 1.00000
  Li8 Li 0.50000 0.00000 0.00000 1.00000
  Li9 Li 0.63343 0.81672 0.50000 1.00000
  Cd1 Cd 0.33333 0.66667 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.00000 1.00000
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