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CePu3Pb2

Alexandria ALEX

Alex-ID: agm072015996 · Space group: P6/mmm (#191)

Basic Information

Formula
CePu3Pb2
Alex-ID
agm072015996
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
182.18
ų
Cell a
6.1797
Å
Cell b
6.1797
Å
Cell c
5.5087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Pb2
Ce
1.00 · 16.7%
Pu
3.00 · 50.0%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
0.0671
eV/atom
Corrected total energy
-55.9439
eV
Raw total energy
-55.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.2848
Total magnetisation
19.5469
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

PuPb Ce6PuPb2 Pu

Computed at

2025-04-13 18:50:01

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: agm072015996).

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 agm072015996
data_agm072015996
_cell_length_a     6.17966
_cell_length_b     6.17966
_cell_length_c     5.50869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.18297
_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
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
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