Navigation

HEAS Data Platform · Materials Science Database

Na8Cd6Pb

Alexandria ALEX

Alex-ID: agm003697151 · Space group: R-3 (#148)

Basic Information

Formula
Na8Cd6Pb
Alex-ID
agm003697151
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.28
ų
Cell a
8.9745
Å
Cell b
8.9745
Å
Cell c
8.3788
Å
α angle
57.62
°
β angle
57.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Cd6Pb
Na
8.00 · 53.3%
Cd
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-20.0160
eV
Raw total energy
-20.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Na15Pb4 NaCd2 Na6Cd7

Computed at

2022-04-28 14:23:53.789305

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: agm003697151).

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 agm003697151
data_agm003697151
_cell_length_a     8.97447
_cell_length_b     8.97447
_cell_length_c     8.37880
_cell_angle_alpha  57.61904
_cell_angle_beta   57.61904
_cell_angle_gamma  60.00000
_cell_volume       459.28165
_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 0.56575 0.20344 0.35626 1.00000
  Na2 Na 0.79656 0.12546 0.64374 1.00000
  Na3 Na 0.12546 0.43425 0.64374 1.00000
  Na4 Na 0.66510 0.66510 0.00469 1.00000
  Na5 Na 0.33490 0.33490 0.99531 1.00000
  Na6 Na 0.87454 0.56575 0.35626 1.00000
  Na7 Na 0.20344 0.87454 0.35626 1.00000
  Na8 Na 0.43425 0.79656 0.64374 1.00000
  Cd1 Cd 0.39121 0.04420 0.85688 1.00000
  Cd2 Cd 0.95580 0.29230 0.14312 1.00000
  Cd3 Cd 0.29230 0.60879 0.14312 1.00000
  Cd4 Cd 0.70770 0.39121 0.85688 1.00000
  Cd5 Cd 0.04420 0.70770 0.85688 1.00000
  Cd6 Cd 0.60879 0.95580 0.14312 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link