Navigation

HEAS Data Platform · Materials Science Database

Na12LiCd7

Alexandria ALEX

Alex-ID: agm005802338 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na12LiCd7
Alex-ID
agm005802338
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
571.82
ų
Cell a
9.7814
Å
Cell b
8.8394
Å
Cell c
8.8394
Å
α angle
72.79
°
β angle
68.35
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12LiCd7
Na
12.00 · 60.0%
Li
1.00 · 5.0%
Cd
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-25.2687
eV
Raw total energy
-25.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Na6Cd7 LiCd Na

Computed at

2023-07-16 01:15:49.466565

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: agm005802338).

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 agm005802338
data_agm005802338
_cell_length_a     9.78140
_cell_length_b     8.83935
_cell_length_c     8.83935
_cell_angle_alpha  72.78757
_cell_angle_beta   68.35478
_cell_angle_gamma  111.64523
_cell_volume       571.81841
_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 0.86432 0.53986 0.17081 1.00000
  Na2 Na 0.96487 0.82919 0.71067 1.00000
  Na3 Na 0.52404 0.32916 0.12372 1.00000
  Na4 Na 0.35224 0.87628 0.45287 1.00000
  Na5 Na 0.67554 0.71067 0.46014 1.00000
  Na6 Na 0.80512 0.45287 0.67084 1.00000
  Na7 Na 0.19488 0.54713 0.32916 1.00000
  Na8 Na 0.32446 0.28933 0.53986 1.00000
  Na9 Na 0.64776 0.12372 0.54713 1.00000
  Na10 Na 0.47596 0.67084 0.87628 1.00000
  Na11 Na 0.03513 0.17081 0.28933 1.00000
  Na12 Na 0.13568 0.46014 0.82919 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75270 0.12089 0.13795 1.00000
  Cd2 Cd 0.10935 0.86205 0.25884 1.00000
  Cd3 Cd 0.36819 0.25884 0.87911 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Cd5 Cd 0.63181 0.74116 0.12089 1.00000
  Cd6 Cd 0.89065 0.13795 0.74116 1.00000
  Cd7 Cd 0.24730 0.87911 0.86205 1.00000
Get direct link