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Ce2Pm3Pb4

Alexandria ALEX

Alex-ID: agm033242376 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2Pm3Pb4
Alex-ID
agm033242376
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
578.31
ų
Cell a
8.6018
Å
Cell b
8.3531
Å
Cell c
8.6901
Å
α angle
67.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3Pb4
Ce
4.00 · 22.2%
Pm
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.5033
eV/atom
Corrected total energy
-90.9650
eV
Raw total energy
-90.9650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
36.8403
Total magnetisation
3.7214
μB

Additional Information

Prototype ID

A2B3C4_1136_spg14

Decomposition

Pm5Pb4 Ce5Pb4

Computed at

2024-11-23 17:03:54.895403

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: agm033242376).

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 agm033242376
data_agm033242376
_cell_length_a     8.60184
_cell_length_b     8.35309
_cell_length_c     8.69010
_cell_angle_alpha  67.84697
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.30753
_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 0.68102 0.94414 0.69618 1.00000
  Ce2 Ce 0.18102 0.55586 0.30382 1.00000
  Ce3 Ce 0.31898 0.05586 0.30382 1.00000
  Ce4 Ce 0.81898 0.44414 0.69618 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.16122 0.77019 0.74104 1.00000
  Pm4 Pm 0.66122 0.72981 0.25896 1.00000
  Pm5 Pm 0.83878 0.22981 0.25896 1.00000
  Pm6 Pm 0.33878 0.27019 0.74104 1.00000
  Pb1 Pb 0.46553 0.67817 0.58591 1.00000
  Pb2 Pb 0.96553 0.82183 0.41409 1.00000
  Pb3 Pb 0.53447 0.32183 0.41409 1.00000
  Pb4 Pb 0.03447 0.17817 0.58591 1.00000
  Pb5 Pb 0.86094 0.63700 0.98873 1.00000
  Pb6 Pb 0.36094 0.86300 0.01127 1.00000
  Pb7 Pb 0.13906 0.36300 0.01127 1.00000
  Pb8 Pb 0.63906 0.13700 0.98873 1.00000
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