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Na2Cd7Pb3

Alexandria ALEX

Alex-ID: agm025174690 · Space group: R-3m (#166)

Basic Information

Formula
Na2Cd7Pb3
Alex-ID
agm025174690
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.79
ų
Cell a
5.9418
Å
Cell b
5.9541
Å
Cell c
10.8923
Å
α angle
89.97
°
β angle
105.65
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd7Pb3
Na
2.00 · 16.7%
Cd
7.00 · 58.3%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-19.9168
eV
Raw total energy
-19.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.8493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Na2Cd11 NaPb3 Cd

Computed at

2025-05-17 03:03:29

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: agm025174690).

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 agm025174690
data_agm025174690
_cell_length_a     5.94183
_cell_length_b     5.95415
_cell_length_c     10.89227
_cell_angle_alpha  89.97458
_cell_angle_beta   105.65245
_cell_angle_gamma  120.10045
_cell_volume       316.78869
_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 0.33313 0.66669 0.99947 1.00000
  Na2 Na 0.66687 0.33331 0.00053 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.32757 0.91741 0.74216 1.00000
  Cd3 Cd 0.32956 0.41270 0.74235 1.00000
  Cd4 Cd 0.82369 0.41125 0.74220 1.00000
  Cd5 Cd 0.67243 0.08259 0.25784 1.00000
  Cd6 Cd 0.17631 0.58875 0.25780 1.00000
  Cd7 Cd 0.67044 0.58730 0.25765 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.70286 0.85153 0.55653 1.00000
  Pb3 Pb 0.29714 0.14847 0.44347 1.00000
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