Navigation

HEAS Data Platform · Materials Science Database

Ce6CdPb2

Alexandria ALEX

Alex-ID: agm005604948 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ce6CdPb2
Alex-ID
agm005604948
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
233.63
ų
Cell a
3.2032
Å
Cell b
9.1773
Å
Cell c
9.1773
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CdPb2
Ce
6.00 · 66.7%
Cd
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.1356
eV/atom
Corrected total energy
-45.1638
eV
Raw total energy
-45.1638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.1959
Total magnetisation
4.2677
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Ce5CdPb3 Ce3Pb CeCd2

Computed at

2023-07-06 16:10:54.536494

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: agm005604948).

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 agm005604948
data_agm005604948
_cell_length_a     3.20315
_cell_length_b     9.17729
_cell_length_c     9.17730
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       233.63472
_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
  Ce1 Ce 0.50000 0.32317 0.32317 1.00000
  Ce2 Ce 0.50000 0.67683 0.67683 1.00000
  Ce3 Ce 0.50000 1.00000 0.67683 1.00000
  Ce4 Ce 0.50000 0.67683 1.00000 1.00000
  Ce5 Ce 0.50000 0.32317 1.00000 1.00000
  Ce6 Ce 0.50000 1.00000 0.32317 1.00000
  Cd1 Cd 0.00000 0.00000 1.00000 1.00000
  Pb1 Pb 0.00000 0.33333 0.66667 1.00000
  Pb2 Pb 1.00000 0.66667 0.33333 1.00000
Get direct link