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Ce(PmPb)2

Alexandria ALEX

Alex-ID: agm003389628 · Space group: Cmcm (#63)

Basic Information

Formula
Ce(PmPb)2
Alex-ID
agm003389628
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
322.95
ų
Cell a
5.0681
Å
Cell b
6.6871
Å
Cell c
9.8603
Å
α angle
90.00
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PmPb)2
Ce
2.00 · 20.0%
Pm
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.4062
eV/atom
Corrected total energy
-49.7654
eV
Raw total energy
-49.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.7723
Total magnetisation
2.6842
μB

Additional Information

Prototype ID

AB2C2_1399_spg36

Decomposition

Ce2Pb Pm4Pb3

Computed at

2022-02-10 03:20:51.139726

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: agm003389628).

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 agm003389628
data_agm003389628
_cell_length_a     5.06813
_cell_length_b     6.68708
_cell_length_c     9.86027
_cell_angle_alpha  90.00000
_cell_angle_beta   104.89198
_cell_angle_gamma  90.00000
_cell_volume       322.95020
_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 0.40249 0.97906 0.80498 1.00000
  Ce2 Ce 0.59751 0.47906 0.19502 1.00000
  Pm1 Pm 0.99922 0.72813 0.99845 1.00000
  Pm2 Pm 0.80729 0.47496 0.61459 1.00000
  Pm3 Pm 0.19271 0.97496 0.38541 1.00000
  Pm4 Pm 0.00078 0.22813 0.00155 1.00000
  Pb1 Pb 0.42007 0.47812 0.84013 1.00000
  Pb2 Pb 0.80706 0.97409 0.61412 1.00000
  Pb3 Pb 0.19294 0.47409 0.38588 1.00000
  Pb4 Pb 0.57993 0.97812 0.15987 1.00000
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