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CePb3

Alexandria ALEX

Alex-ID: agm008161663 · Space group: I4/mmm (#139)

Basic Information

Formula
CePb3
Alex-ID
agm008161663
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.12
ų
Cell a
10.8097
Å
Cell b
10.8097
Å
Cell c
10.8097
Å
α angle
154.31
°
β angle
154.31
°
γ angle
36.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePb3
Ce
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-36.6614
eV
Raw total energy
-36.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5633
Total magnetisation
2.0546
μB

Additional Information

Prototype ID

AB3_4837_spg141

Decomposition

CePb3

Computed at

2024-04-06 21:03:44

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: agm008161663).

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 agm008161663
data_agm008161663
_cell_length_a     10.80968
_cell_length_b     10.80968
_cell_length_c     10.80968
_cell_angle_alpha  154.30555
_cell_angle_beta   154.30555
_cell_angle_gamma  36.65565
_cell_volume       237.12257
_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 0.38204 0.38204 0.00000 1.00000
  Ce2 Ce 0.61796 0.61796 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  Pb3 Pb 0.75000 0.25000 0.50000 1.00000
  Pb4 Pb 0.25000 0.75000 0.50000 1.00000
  Pb5 Pb 0.12397 0.12397 0.00000 1.00000
  Pb6 Pb 0.87603 0.87603 0.00000 1.00000
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