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Ce2PmPb3

Alexandria ALEX

Alex-ID: agm005664048 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2PmPb3
Alex-ID
agm005664048
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.79
ų
Cell a
5.9140
Å
Cell b
9.3689
Å
Cell c
6.8243
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmPb3
Ce
4.00 · 33.3%
Pm
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.4285
eV/atom
Corrected total energy
-60.6289
eV
Raw total energy
-60.6289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
25.3931
Total magnetisation
5.2702
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

Pm5Pb4 Ce5Pb4 CePb2

Computed at

2023-08-29 14:33:01.062009

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: agm005664048).

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 agm005664048
data_agm005664048
_cell_length_a     5.91404
_cell_length_b     9.36888
_cell_length_c     6.82427
_cell_angle_alpha  90.00458
_cell_angle_beta   90.01453
_cell_angle_gamma  71.60165
_cell_volume       358.79136
_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 0.50000 1.00000
  Ce3 Ce 0.33336 0.33329 0.50000 1.00000
  Ce4 Ce 0.66664 0.66671 0.50000 1.00000
  Pm1 Pm 0.33245 0.33510 1.00000 1.00000
  Pm2 Pm 0.66755 0.66490 0.00000 1.00000
  Pb1 Pb 0.83369 0.33298 0.75312 1.00000
  Pb2 Pb 0.49842 0.00000 0.24674 1.00000
  Pb3 Pb 0.16631 0.66702 0.24688 1.00000
  Pb4 Pb 0.83333 0.33298 0.24688 1.00000
  Pb5 Pb 0.16667 0.66702 0.75312 1.00000
  Pb6 Pb 0.50158 1.00000 0.75326 1.00000
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