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Pm6PbS5

Alexandria ALEX

Alex-ID: agm006124653 · Space group: C2/m (#12)

Basic Information

Formula
Pm6PbS5
Alex-ID
agm006124653
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.75
ų
Cell a
7.1708
Å
Cell b
7.1418
Å
Cell c
7.1446
Å
α angle
60.01
°
β angle
80.40
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PbS5
Pb
1.00 · 8.3%
S
5.00 · 41.7%
Pm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-2.0213
eV/atom
Corrected total energy
-77.1044
eV
Raw total energy
-73.7871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.5557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Pm5Pb3S PmPb2 PmS

Computed at

2023-09-09 10:43:52.533323

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: agm006124653).

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 agm006124653
data_agm006124653
_cell_length_a     7.17081
_cell_length_b     7.14179
_cell_length_c     7.14464
_cell_angle_alpha  60.01321
_cell_angle_beta   80.39954
_cell_angle_gamma  70.50730
_cell_volume       298.75164
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.16038 0.67924 1.00000
  S2 S 0.00000 0.33185 0.33631 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 1.00000 0.66815 0.66369 1.00000
  S5 S 0.50000 0.83962 0.32076 1.00000
  Pm1 Pm 0.73840 0.08734 0.34855 1.00000
  Pm2 Pm 0.26160 0.56411 0.34855 1.00000
  Pm3 Pm 0.25891 0.26263 1.00000 1.00000
  Pm4 Pm 0.74109 0.73737 0.00000 1.00000
  Pm5 Pm 0.73840 0.43589 0.65145 1.00000
  Pm6 Pm 0.26160 0.91266 0.65145 1.00000
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