Navigation

HEAS Data Platform · Materials Science Database

Ce(SmPb4)3

Alexandria ALEX

Alex-ID: agm044681027 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce(SmPb4)3
Alex-ID
agm044681027
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
475.34
ų
Cell a
4.9339
Å
Cell b
4.9339
Å
Cell c
19.5267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SmPb4)3
Ce
1.00 · 6.3%
Sm
3.00 · 18.8%
Pb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3471
eV/atom
Corrected total energy
-70.1586
eV
Raw total energy
-70.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3151
Total magnetisation
0.9385
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ce(SmPb4)3

Computed at

2024-11-09 15:27:05.847736

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: agm044681027).

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 agm044681027
data_agm044681027
_cell_length_a     4.93385
_cell_length_b     4.93385
_cell_length_c     19.52671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.33713
_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 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.24838 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.75162 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.24990 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.75010 1.00000
  Pb5 Pb 0.50000 0.00000 0.12491 1.00000
  Pb6 Pb 0.50000 0.00000 0.37462 1.00000
  Pb7 Pb 0.50000 0.00000 0.62538 1.00000
  Pb8 Pb 0.50000 0.00000 0.87509 1.00000
  Pb9 Pb 0.00000 0.50000 0.12491 1.00000
  Pb10 Pb 0.00000 0.50000 0.37462 1.00000
  Pb11 Pb 0.00000 0.50000 0.62538 1.00000
  Pb12 Pb 0.00000 0.50000 0.87509 1.00000
Get direct link