Navigation

HEAS Data Platform · Materials Science Database

Ce7PbCl12

Alexandria ALEX

Alex-ID: agm005809094 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce7PbCl12
Alex-ID
agm005809094
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
629.71
ų
Cell a
9.3968
Å
Cell b
9.3968
Å
Cell c
9.3968
Å
α angle
109.85
°
β angle
109.85
°
γ angle
109.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7PbCl12
Ce
7.00 · 35.0%
Pb
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-2.1287
eV/atom
Corrected total energy
-102.8655
eV
Raw total energy
-102.8655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
50.1393
Total magnetisation
10.5266
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ce2Cl5 Ce5Pb3Cl Ce

Computed at

2023-07-15 21:54:51.250323

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: agm005809094).

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 agm005809094
data_agm005809094
_cell_length_a     9.39679
_cell_length_b     9.39679
_cell_length_c     9.39679
_cell_angle_alpha  109.84621
_cell_angle_beta   109.84619
_cell_angle_gamma  109.84621
_cell_volume       629.70611
_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 0.93073 0.62006 0.84137 1.00000
  Ce2 Ce 0.37994 0.15863 0.06927 1.00000
  Ce3 Ce 0.15863 0.06927 0.37994 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.84137 0.93073 0.62006 1.00000
  Ce6 Ce 0.62006 0.84137 0.93073 1.00000
  Ce7 Ce 0.06927 0.37994 0.15863 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92563 0.29611 0.79085 1.00000
  Cl2 Cl 0.70389 0.20915 0.07437 1.00000
  Cl3 Cl 0.49181 0.16686 0.39904 1.00000
  Cl4 Cl 0.83314 0.60096 0.50819 1.00000
  Cl5 Cl 0.20915 0.07437 0.70389 1.00000
  Cl6 Cl 0.60096 0.50819 0.83314 1.00000
  Cl7 Cl 0.39904 0.49181 0.16686 1.00000
  Cl8 Cl 0.79085 0.92563 0.29611 1.00000
  Cl9 Cl 0.16686 0.39904 0.49181 1.00000
  Cl10 Cl 0.50819 0.83314 0.60096 1.00000
  Cl11 Cl 0.29611 0.79085 0.92563 1.00000
  Cl12 Cl 0.07437 0.70389 0.20915 1.00000
Get direct link