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Na3Li7Cd2

Alexandria ALEX

Alex-ID: agm101854072 · Space group: R-3m (#166)

Basic Information

Formula
Na3Li7Cd2
Alex-ID
agm101854072
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.65
ų
Cell a
9.6912
Å
Cell b
9.6912
Å
Cell c
9.6912
Å
α angle
36.95
°
β angle
36.95
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li7Cd2
Na
3.00 · 25.0%
Li
7.00 · 58.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-19.5813
eV
Raw total energy
-19.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Li4Cd Li3Cd Na

Computed at

2025-05-16 23:38:16

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: agm101854072).

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 agm101854072
data_agm101854072
_cell_length_a     9.69122
_cell_length_b     9.69122
_cell_length_c     9.69122
_cell_angle_alpha  36.94914
_cell_angle_beta   36.94914
_cell_angle_gamma  36.94914
_cell_volume       294.65453
_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
  Na2 Na 0.85875 0.85875 0.85875 1.00000
  Na3 Na 0.14125 0.14125 0.14125 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.41821 0.41821 0.92412 1.00000
  Li3 Li 0.92412 0.41821 0.41821 1.00000
  Li4 Li 0.41821 0.92412 0.41821 1.00000
  Li5 Li 0.58179 0.58179 0.07588 1.00000
  Li6 Li 0.58179 0.07588 0.58179 1.00000
  Li7 Li 0.07588 0.58179 0.58179 1.00000
  Cd1 Cd 0.66594 0.66594 0.66594 1.00000
  Cd2 Cd 0.33406 0.33406 0.33406 1.00000
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