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Ce6SmPb8

Alexandria ALEX

Alex-ID: agm071661893 · Space group: R-3 (#148)

Basic Information

Formula
Ce6SmPb8
Alex-ID
agm071661893
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.90
ų
Cell a
8.4092
Å
Cell b
8.4092
Å
Cell c
8.4092
Å
α angle
68.13
°
β angle
68.13
°
γ angle
68.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SmPb8
Ce
6.00 · 40.0%
Sm
1.00 · 6.7%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-73.8459
eV
Raw total energy
-73.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.1909
Total magnetisation
6.8578
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Sm5Pb4 Ce5Pb4 CePb2

Computed at

2024-10-05 16:00:49.252921

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: agm071661893).

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 agm071661893
data_agm071661893
_cell_length_a     8.40921
_cell_length_b     8.40921
_cell_length_c     8.40921
_cell_angle_alpha  68.12741
_cell_angle_beta   68.12741
_cell_angle_gamma  68.12741
_cell_volume       492.89877
_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 0.14553 0.66828 0.41297 1.00000
  Ce2 Ce 0.41297 0.14553 0.66828 1.00000
  Ce3 Ce 0.66828 0.41297 0.14553 1.00000
  Ce4 Ce 0.85447 0.33172 0.58703 1.00000
  Ce5 Ce 0.58703 0.85447 0.33172 1.00000
  Ce6 Ce 0.33172 0.58703 0.85447 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.29790 0.29790 0.29790 1.00000
  Pb2 Pb 0.70210 0.70210 0.70210 1.00000
  Pb3 Pb 0.83008 0.05002 0.41138 1.00000
  Pb4 Pb 0.41138 0.83008 0.05002 1.00000
  Pb5 Pb 0.05002 0.41138 0.83008 1.00000
  Pb6 Pb 0.16992 0.94998 0.58862 1.00000
  Pb7 Pb 0.58862 0.16992 0.94998 1.00000
  Pb8 Pb 0.94998 0.58862 0.16992 1.00000
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