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CeSm3Pb8

Alexandria ALEX

Alex-ID: agm012895058 · Space group: Pm (#6)

Basic Information

Formula
CeSm3Pb8
Alex-ID
agm012895058
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
368.44
ų
Cell a
4.6588
Å
Cell b
7.7632
Å
Cell c
10.7486
Å
α angle
71.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Pb8
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-52.9751
eV
Raw total energy
-52.9751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
14.0003
Total magnetisation
0.9687
μB

Additional Information

Prototype ID

AB3C8_861_spg6

Decomposition

SmPb CePb3 SmPb2

Computed at

2024-06-24 11:21:56.611213

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: agm012895058).

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 agm012895058
data_agm012895058
_cell_length_a     4.65878
_cell_length_b     7.76322
_cell_length_c     10.74858
_cell_angle_alpha  71.39901
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.43853
_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 0.00000 0.26190 0.23981 1.00000
  Sm1 Sm 0.00000 0.90161 0.04713 1.00000
  Sm2 Sm 0.00000 0.54776 0.86315 1.00000
  Sm3 Sm 0.50000 0.91690 0.78189 1.00000
  Pb1 Pb 0.50000 0.58016 0.08740 1.00000
  Pb2 Pb 0.00000 0.62109 0.37690 1.00000
  Pb3 Pb 0.50000 0.94078 0.26431 1.00000
  Pb4 Pb 0.00000 0.91145 0.55039 1.00000
  Pb5 Pb 0.50000 0.24362 0.48095 1.00000
  Pb6 Pb 0.00000 0.23421 0.72074 1.00000
  Pb7 Pb 0.50000 0.22574 0.97185 1.00000
  Pb8 Pb 0.50000 0.58103 0.61890 1.00000
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