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Na4Cd5Pb2

Alexandria ALEX

Alex-ID: agm005665126 · Space group: C2/m (#12)

Basic Information

Formula
Na4Cd5Pb2
Alex-ID
agm005665126
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.72
ų
Cell a
6.8459
Å
Cell b
6.1637
Å
Cell c
8.2364
Å
α angle
68.03
°
β angle
70.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cd5Pb2
Na
4.00 · 36.4%
Cd
5.00 · 45.5%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.1068
eV/atom
Corrected total energy
-18.4849
eV
Raw total energy
-18.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_942_spg12

Decomposition

NaCd2 NaPb3 NaPb

Computed at

2023-06-22 04:40:11.261689

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: agm005665126).

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 agm005665126
data_agm005665126
_cell_length_a     6.84594
_cell_length_b     6.16365
_cell_length_c     8.23640
_cell_angle_alpha  68.02680
_cell_angle_beta   70.96989
_cell_angle_gamma  90.00016
_cell_volume       301.71775
_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 0.48814 0.61395 0.77210 1.00000
  Na2 Na 0.51186 0.38605 0.22790 1.00000
  Na3 Na 0.81910 0.24113 0.51773 1.00000
  Na4 Na 0.18090 0.75887 0.48227 1.00000
  Cd1 Cd 0.88163 0.80054 0.87087 1.00000
  Cd2 Cd 0.11837 0.19946 0.12913 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.88163 0.32859 0.87087 1.00000
  Cd5 Cd 0.11837 0.67141 0.12913 1.00000
  Pb1 Pb 0.71253 0.84696 0.30608 1.00000
  Pb2 Pb 0.28747 0.15304 0.69392 1.00000
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