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PmPb5S6

Alexandria ALEX

Alex-ID: agm003676845 · Space group: C2/m (#12)

Basic Information

Formula
PmPb5S6
Alex-ID
agm003676845
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.58
ų
Cell a
7.2316
Å
Cell b
7.2969
Å
Cell c
7.4964
Å
α angle
60.88
°
β angle
80.17
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPb5S6
Pm
1.00 · 8.3%
Pb
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.1088
eV/atom
Corrected total energy
-61.3629
eV
Raw total energy
-57.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Pm2S3 PbS Pb

Computed at

2022-04-10 03:53:56.646160

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: agm003676845).

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 agm003676845
data_agm003676845
_cell_length_a     7.23161
_cell_length_b     7.29687
_cell_length_c     7.49636
_cell_angle_alpha  60.87645
_cell_angle_beta   80.16654
_cell_angle_gamma  69.45714
_cell_volume       323.58361
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.16410 0.67179 1.00000
  Pb2 Pb 0.00000 0.33054 0.33893 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.66946 0.66107 1.00000
  Pb5 Pb 0.50000 0.83590 0.32821 1.00000
  S1 S 0.76045 0.08292 0.31213 1.00000
  S2 S 0.23955 0.60495 0.31213 1.00000
  S3 S 0.24527 0.23529 1.00000 1.00000
  S4 S 0.75473 0.76471 0.00000 1.00000
  S5 S 0.76045 0.39505 0.68787 1.00000
  S6 S 0.23955 0.91708 0.68787 1.00000
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