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Ce3SmPb4

Alexandria ALEX

Alex-ID: agm050698585 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce3SmPb4
Alex-ID
agm050698585
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.49
ų
Cell a
4.1841
Å
Cell b
4.1841
Å
Cell c
13.5659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SmPb4
Ce
3.00 · 37.5%
Sm
1.00 · 12.5%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4132
eV/atom
Corrected total energy
-40.6639
eV
Raw total energy
-40.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.9030
Total magnetisation
3.6953
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Sm5Pb4 Ce5Pb4 CePb2

Computed at

2025-06-30 21:42:05

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: agm050698585).

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 agm050698585
data_agm050698585
_cell_length_a     4.18406
_cell_length_b     4.18406
_cell_length_c     13.56590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.48899
_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 0.00000 0.25477 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.74523 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.87538 1.00000
  Pb2 Pb 0.50000 0.50000 0.12462 1.00000
  Pb3 Pb 0.50000 0.50000 0.37696 1.00000
  Pb4 Pb 0.50000 0.50000 0.62304 1.00000
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