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NaLi17Cd

Alexandria ALEX

Alex-ID: agm005755462 · Space group: R3m (#160)

Basic Information

Formula
NaLi17Cd
Alex-ID
agm005755462
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
392.39
ų
Cell a
7.5393
Å
Cell b
7.5393
Å
Cell c
7.5393
Å
α angle
75.24
°
β angle
75.24
°
γ angle
75.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi17Cd
Na
1.00 · 5.3%
Li
17.00 · 89.5%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-34.6708
eV
Raw total energy
-34.6708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_3_spg160

Decomposition

Li7Cd Na Li

Computed at

2023-07-11 16:24:26.423046

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: agm005755462).

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 agm005755462
data_agm005755462
_cell_length_a     7.53930
_cell_length_b     7.53930
_cell_length_c     7.53930
_cell_angle_alpha  75.24159
_cell_angle_beta   75.24158
_cell_angle_gamma  75.24159
_cell_volume       392.38584
_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 0.65832 0.65832 0.65832 1.00000
  Li1 Li 0.30962 0.01505 0.67883 1.00000
  Li2 Li 0.67883 0.30962 0.01505 1.00000
  Li3 Li 0.01505 0.67883 0.30962 1.00000
  Li4 Li 0.30962 0.67883 0.01505 1.00000
  Li5 Li 0.01505 0.30962 0.67883 1.00000
  Li6 Li 0.67883 0.01505 0.30962 1.00000
  Li7 Li 0.31779 0.95340 0.31779 1.00000
  Li8 Li 0.31779 0.31779 0.95340 1.00000
  Li9 Li 0.95340 0.31779 0.31779 1.00000
  Li10 Li 0.59819 0.25563 0.59819 1.00000
  Li11 Li 0.59819 0.59819 0.25563 1.00000
  Li12 Li 0.25563 0.59819 0.59819 1.00000
  Li13 Li 0.95048 0.55479 0.95048 1.00000
  Li14 Li 0.95048 0.95048 0.55479 1.00000
  Li15 Li 0.55479 0.95048 0.95048 1.00000
  Li16 Li 0.92349 0.92349 0.92349 1.00000
  Li17 Li 0.08099 0.08099 0.08099 1.00000
  Cd1 Cd 0.33347 0.33347 0.33347 1.00000
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