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Sr2CePb3

Alexandria ALEX

Alex-ID: agm012255807 · Space group: Imma (#74)

Basic Information

Formula
Sr2CePb3
Alex-ID
agm012255807
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
404.88
ų
Cell a
10.1271
Å
Cell b
10.1271
Å
Cell c
10.1271
Å
α angle
145.91
°
β angle
135.49
°
γ angle
57.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CePb3
Sr
4.00 · 33.3%
Ce
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-46.1648
eV
Raw total energy
-46.1648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.0222
Total magnetisation
2.1120
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

CePb2 Ce5Pb4 SrPb

Computed at

2025-04-14 10:36:40

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: agm012255807).

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 agm012255807
data_agm012255807
_cell_length_a     10.12706
_cell_length_b     10.12706
_cell_length_c     10.12706
_cell_angle_alpha  145.90917
_cell_angle_beta   135.49012
_cell_angle_gamma  57.22921
_cell_volume       404.87690
_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
  Sr1 Sr 0.42203 0.17203 0.25000 1.00000
  Sr2 Sr 0.73520 0.48520 0.25000 1.00000
  Sr3 Sr 0.57797 0.82797 0.75000 1.00000
  Sr4 Sr 0.26480 0.51480 0.75000 1.00000
  Ce1 Ce 0.09566 0.84566 0.25000 1.00000
  Ce2 Ce 0.90434 0.15434 0.75000 1.00000
  Pb1 Pb 0.13553 0.67060 0.46493 1.00000
  Pb2 Pb 0.29434 0.32940 0.96493 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.86447 0.32940 0.53507 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
  Pb6 Pb 0.70566 0.67060 0.03507 1.00000
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