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Ce3(PmPb2)2

Alexandria ALEX

Alex-ID: agm033295753 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce3(PmPb2)2
Alex-ID
agm033295753
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
578.56
ų
Cell a
8.3773
Å
Cell b
8.6023
Å
Cell c
8.6823
Å
α angle
90.00
°
β angle
112.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PmPb2)2
Ce
6.00 · 33.3%
Pm
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.4546
eV/atom
Corrected total energy
-92.4545
eV
Raw total energy
-92.4545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
48.3937
Total magnetisation
5.4229
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Pm5Pb4 Ce5Pb4

Computed at

2025-01-08 03:42:39

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: agm033295753).

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 agm033295753
data_agm033295753
_cell_length_a     8.37733
_cell_length_b     8.60233
_cell_length_c     8.68227
_cell_angle_alpha  90.00000
_cell_angle_beta   112.37863
_cell_angle_gamma  90.00000
_cell_volume       578.56271
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.44250 0.81922 0.79972 1.00000
  Ce4 Ce 0.05750 0.31922 0.20028 1.00000
  Ce5 Ce 0.55750 0.18078 0.20028 1.00000
  Ce6 Ce 0.94250 0.68078 0.79972 1.00000
  Pm1 Pm 0.27153 0.33812 0.75833 1.00000
  Pm2 Pm 0.22847 0.83812 0.24167 1.00000
  Pm3 Pm 0.72847 0.66188 0.24167 1.00000
  Pm4 Pm 0.77153 0.16188 0.75833 1.00000
  Pb1 Pb 0.67878 0.46578 0.91493 1.00000
  Pb2 Pb 0.82122 0.96578 0.08507 1.00000
  Pb3 Pb 0.32122 0.53422 0.08507 1.00000
  Pb4 Pb 0.17878 0.03422 0.91493 1.00000
  Pb5 Pb 0.36455 0.13768 0.49077 1.00000
  Pb6 Pb 0.13545 0.63768 0.50923 1.00000
  Pb7 Pb 0.63545 0.86232 0.50923 1.00000
  Pb8 Pb 0.86455 0.36232 0.49077 1.00000
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