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Ce3(PrPb2)2

Alexandria ALEX

Alex-ID: agm005691441 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(PrPb2)2
Alex-ID
agm005691441
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.86
ų
Cell a
5.1126
Å
Cell b
6.9349
Å
Cell c
8.9076
Å
α angle
103.16
°
β angle
106.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PrPb2)2
Ce
3.00 · 33.3%
Pr
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-45.5614
eV
Raw total energy
-45.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.5464
Total magnetisation
3.4440
μB

Additional Information

Prototype ID

A2B3C4_7_spg12

Decomposition

Pr3Pb4 Ce5Pb4 Pr4Pb3

Computed at

2023-06-30 20:23:13.584753

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: agm005691441).

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 agm005691441
data_agm005691441
_cell_length_a     5.11258
_cell_length_b     6.93492
_cell_length_c     8.90756
_cell_angle_alpha  103.16287
_cell_angle_beta   106.67723
_cell_angle_gamma  90.00000
_cell_volume       293.86363
_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 0.10991 0.56989 0.21982 1.00000
  Ce2 Ce 0.89009 0.43011 0.78018 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.66694 0.08652 0.33388 1.00000
  Pr2 Pr 0.33306 0.91348 0.66612 1.00000
  Pb1 Pb 0.49618 0.71740 0.99236 1.00000
  Pb2 Pb 0.25764 0.31964 0.51527 1.00000
  Pb3 Pb 0.50382 0.28260 0.00764 1.00000
  Pb4 Pb 0.74236 0.68036 0.48473 1.00000
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