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Pm5CdPb6

Alexandria ALEX

Alex-ID: agm003676166 · Space group: Immm (#71)

Basic Information

Formula
Pm5CdPb6
Alex-ID
agm003676166
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.56
ų
Cell a
4.9303
Å
Cell b
10.5060
Å
Cell c
9.3308
Å
α angle
55.74
°
β angle
74.65
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5CdPb6
Pm
5.00 · 41.7%
Cd
1.00 · 8.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.4544
eV/atom
Corrected total energy
-52.3793
eV
Raw total energy
-52.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6353
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pm5Pb4 Pm2CdPb3 PmPb2

Computed at

2022-04-28 03:16:08.542580

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: agm003676166).

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 agm003676166
data_agm003676166
_cell_length_a     4.93028
_cell_length_b     10.50597
_cell_length_c     9.33080
_cell_angle_alpha  55.73834
_cell_angle_beta   74.65445
_cell_angle_gamma  61.96112
_cell_volume       352.56129
_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 0.50000 0.14472 0.71057 1.00000
  Pm2 Pm 1.00000 0.33075 0.33849 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66925 0.66151 1.00000
  Pm5 Pm 0.50000 0.85528 0.28943 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.74718 0.08220 0.34089 1.00000
  Pb2 Pb 0.25278 0.57690 0.34089 1.00000
  Pb3 Pb 0.24016 0.25980 0.00001 1.00000
  Pb4 Pb 0.75984 0.74020 0.99999 1.00000
  Pb5 Pb 0.74722 0.42310 0.65911 1.00000
  Pb6 Pb 0.25282 0.91780 0.65911 1.00000
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