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NaCd3Pb2

Alexandria ALEX

Alex-ID: agm005698540 · Space group: C2/m (#12)

Basic Information

Formula
NaCd3Pb2
Alex-ID
agm005698540
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.78
ų
Cell a
4.5850
Å
Cell b
8.8335
Å
Cell c
9.0270
Å
α angle
65.92
°
β angle
75.29
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd3Pb2
Na
2.00 · 16.7%
Cd
6.00 · 50.0%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.0293
eV/atom
Corrected total energy
-23.3649
eV
Raw total energy
-23.3649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
4.4940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Na2Cd11 NaPb3 Cd

Computed at

2023-08-22 23:46:08.197366

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: agm005698540).

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 agm005698540
data_agm005698540
_cell_length_a     4.58496
_cell_length_b     8.83347
_cell_length_c     9.02699
_cell_angle_alpha  65.92394
_cell_angle_beta   75.28817
_cell_angle_gamma  74.95831
_cell_volume       317.78192
_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 0.08519 0.78565 0.04396 1.00000
  Na2 Na 0.91481 0.21435 0.95604 1.00000
  Cd1 Cd 0.74825 0.12013 0.38337 1.00000
  Cd2 Cd 0.07742 0.30421 0.54094 1.00000
  Cd3 Cd 0.41775 0.47507 0.68943 1.00000
  Cd4 Cd 0.58225 0.52493 0.31057 1.00000
  Cd5 Cd 0.92258 0.69579 0.45906 1.00000
  Cd6 Cd 0.25175 0.87987 0.61663 1.00000
  Pb1 Pb 0.58902 0.05685 0.76511 1.00000
  Pb2 Pb 0.41098 0.94315 0.23489 1.00000
  Pb3 Pb 0.24288 0.37129 0.14296 1.00000
  Pb4 Pb 0.75712 0.62871 0.85704 1.00000
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