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Ce3Pt2Pb

Alexandria ALEX

Alex-ID: agm034384936 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce3Pt2Pb
Alex-ID
agm034384936
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.79
ų
Cell a
3.5335
Å
Cell b
3.5335
Å
Cell c
11.9975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pt2Pb
Ce
3.00 · 50.0%
Pt
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.7748
eV/atom
Corrected total energy
-38.3347
eV
Raw total energy
-38.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
17.3937
Total magnetisation
2.8056
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

CePt Ce5Pb4 Ce2Pt2Pb

Computed at

2025-04-13 14:07:16

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: agm034384936).

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 agm034384936
data_agm034384936
_cell_length_a     3.53347
_cell_length_b     3.53347
_cell_length_c     11.99751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.79399
_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
  Ce2 Ce 0.00000 0.00000 0.70268 1.00000
  Ce3 Ce 0.00000 0.00000 0.29732 1.00000
  Pt1 Pt 0.50000 0.50000 0.85120 1.00000
  Pt2 Pt 0.50000 0.50000 0.14880 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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