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Na8CdPb6

Alexandria ALEX

Alex-ID: agm003697152 · Space group: R-3 (#148)

Basic Information

Formula
Na8CdPb6
Alex-ID
agm003697152
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
502.17
ų
Cell a
9.4677
Å
Cell b
9.4677
Å
Cell c
8.4691
Å
α angle
56.02
°
β angle
56.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8CdPb6
Na
8.00 · 53.3%
Cd
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-34.8933
eV
Raw total energy
-34.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1480
eV
DOS at Fermi level
7.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Na5Pb2 NaCd2 NaPb

Computed at

2022-04-13 13:05:38.472957

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: agm003697152).

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 agm003697152
data_agm003697152
_cell_length_a     9.46769
_cell_length_b     9.46769
_cell_length_c     8.46914
_cell_angle_alpha  56.01666
_cell_angle_beta   56.01666
_cell_angle_gamma  60.00000
_cell_volume       502.17188
_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 0.60292 0.16000 0.38216 1.00000
  Na2 Na 0.84000 0.14508 0.61784 1.00000
  Na3 Na 0.14508 0.39708 0.61784 1.00000
  Na4 Na 0.68016 0.68016 0.95951 1.00000
  Na5 Na 0.31984 0.31984 0.04049 1.00000
  Na6 Na 0.85492 0.60292 0.38216 1.00000
  Na7 Na 0.16000 0.85492 0.38216 1.00000
  Na8 Na 0.39708 0.84000 0.61784 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.36636 0.03784 0.89140 1.00000
  Pb2 Pb 0.96216 0.29560 0.10860 1.00000
  Pb3 Pb 0.29560 0.63364 0.10860 1.00000
  Pb4 Pb 0.70440 0.36636 0.89140 1.00000
  Pb5 Pb 0.03784 0.70440 0.89140 1.00000
  Pb6 Pb 0.63364 0.96216 0.10860 1.00000
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