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CeSnPb

Alexandria ALEX

Alex-ID: agm005656998 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeSnPb
Alex-ID
agm005656998
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.74
ų
Cell a
6.0624
Å
Cell b
6.5582
Å
Cell c
5.3597
Å
α angle
90.00
°
β angle
124.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSnPb
Ce
2.00 · 33.3%
Sn
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-29.2646
eV
Raw total energy
-29.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.1374
Total magnetisation
1.6244
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Ce2Sn3 CeSn2 Ce3Pb7

Computed at

2023-06-18 11:29:49.567727

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: agm005656998).

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 agm005656998
data_agm005656998
_cell_length_a     6.06236
_cell_length_b     6.55817
_cell_length_c     5.35966
_cell_angle_alpha  90.00000
_cell_angle_beta   124.44080
_cell_angle_gamma  90.00000
_cell_volume       175.73699
_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 0.68079 0.75000 0.86158 1.00000
  Ce2 Ce 0.31921 0.25000 0.13842 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.32046 0.75000 0.14091 1.00000
  Pb2 Pb 0.67954 0.25000 0.85909 1.00000
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