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Ce2SmPb2

Alexandria ALEX

Alex-ID: agm003389593 · Space group: C2/m (#12)

Basic Information

Formula
Ce2SmPb2
Alex-ID
agm003389593
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.01
ų
Cell a
4.3798
Å
Cell b
4.3798
Å
Cell c
8.3151
Å
α angle
104.52
°
β angle
104.52
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmPb2
Ce
2.00 · 40.0%
Sm
1.00 · 20.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-25.4511
eV
Raw total energy
-25.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
9.3863
Total magnetisation
0.8127
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sm4Pb3 Ce2Pb Ce5Pb4

Computed at

2022-02-10 02:30:57.493652

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: agm003389593).

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 agm003389593
data_agm003389593
_cell_length_a     4.37981
_cell_length_b     4.37978
_cell_length_c     8.31509
_cell_angle_alpha  104.51676
_cell_angle_beta   104.51698
_cell_angle_gamma  90.67832
_cell_volume       149.00792
_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 0.22508 0.77491 0.50000 1.00000
  Ce2 Ce 0.77492 0.22509 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.58087 0.58087 0.19215 1.00000
  Pb2 Pb 0.41913 0.41913 0.80785 1.00000
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