Navigation

HEAS Data Platform · Materials Science Database

Pm3PbS2

Alexandria ALEX

Alex-ID: agm005754559 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3PbS2
Alex-ID
agm005754559
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
337.47
ų
Cell a
4.2866
Å
Cell b
7.6125
Å
Cell c
10.7776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PbS2
Pm
6.00 · 50.0%
Pb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
-1.5169
eV/atom
Corrected total energy
-70.6334
eV
Raw total energy
-67.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
8.4876
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Pm5Pb3S PmPb2 PmS

Computed at

2023-08-25 03:37:21.496051

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: agm005754559).

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 agm005754559
data_agm005754559
_cell_length_a     4.28663
_cell_length_b     7.61246
_cell_length_c     10.77764
_cell_angle_alpha  89.99986
_cell_angle_beta   90.00000
_cell_angle_gamma  106.35294
_cell_volume       337.46575
_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 0.64222 0.28445 0.05009 1.00000
  Pm2 Pm 0.07206 0.14412 0.75000 1.00000
  Pm3 Pm 0.64222 0.28445 0.44991 1.00000
  Pm4 Pm 0.92794 0.85588 0.25000 1.00000
  Pm5 Pm 0.35778 0.71555 0.94991 1.00000
  Pm6 Pm 0.35778 0.71555 0.55009 1.00000
  Pb1 Pb 0.25729 0.51457 0.25000 1.00000
  Pb2 Pb 0.74271 0.48543 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.53681 0.07362 0.25000 1.00000
  S4 S 0.46319 0.92638 0.75000 1.00000
Get direct link