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Pm3CdPb3

Alexandria ALEX

Alex-ID: agm005934603 · Space group: C2/m (#12)

Basic Information

Formula
Pm3CdPb3
Alex-ID
agm005934603
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.27
ų
Cell a
4.7046
Å
Cell b
6.4474
Å
Cell c
15.0498
Å
α angle
82.20
°
β angle
81.01
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CdPb3
Pm
6.00 · 42.9%
Cd
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.4667
eV/atom
Corrected total energy
-59.1342
eV
Raw total energy
-59.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
10.4257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

PmCd2Pb Pm5Pb4 Pm2CdPb3

Computed at

2023-08-04 20:40:48.321718

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: agm005934603).

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 agm005934603
data_agm005934603
_cell_length_a     4.70459
_cell_length_b     6.44741
_cell_length_c     15.04985
_cell_angle_alpha  82.20361
_cell_angle_beta   81.00779
_cell_angle_gamma  68.60207
_cell_volume       418.26971
_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
  Pm1 Pm 0.51586 0.34486 0.62341 1.00000
  Pm2 Pm 0.48414 0.65514 0.37659 1.00000
  Pm3 Pm 0.27353 0.22792 0.22502 1.00000
  Pm4 Pm 0.72647 0.77208 0.77498 1.00000
  Pm5 Pm 0.39988 0.27706 0.92319 1.00000
  Pm6 Pm 0.60012 0.72294 0.07681 1.00000
  Cd1 Cd 0.77598 0.07500 0.37304 1.00000
  Cd2 Cd 0.22402 0.92500 0.62696 1.00000
  Pb1 Pb 0.85966 0.73767 0.54300 1.00000
  Pb2 Pb 0.14034 0.26233 0.45700 1.00000
  Pb3 Pb 0.12844 0.81802 0.92510 1.00000
  Pb4 Pb 0.87156 0.18198 0.07490 1.00000
  Pb5 Pb 0.00425 0.76606 0.22544 1.00000
  Pb6 Pb 0.99575 0.23394 0.77456 1.00000
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