Navigation

HEAS Data Platform · Materials Science Database

PmPa(PbS3)2

Alexandria ALEX

Alex-ID: agm004960059 · Space group: R3 (#146)

Basic Information

Formula
PmPa(PbS3)2
Alex-ID
agm004960059
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
283.22
ų
Cell a
7.2571
Å
Cell b
7.2571
Å
Cell c
7.4912
Å
α angle
61.03
°
β angle
61.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa(PbS3)2
Pm
1.00 · 10.0%
Pa
1.00 · 10.0%
Pb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.6565
eV/atom
Corrected total energy
-62.9954
eV
Raw total energy
-59.0146
eV

Electronic Structure

Indirect band gap
1.6793
eV
Direct band gap
1.7153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pa2PbS6 Pm2S3 PbS

Computed at

2022-08-03 01:00:59.038172

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: agm004960059).

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 agm004960059
data_agm004960059
_cell_length_a     7.25711
_cell_length_b     7.25713
_cell_length_c     7.49116
_cell_angle_alpha  61.02743
_cell_angle_beta   61.02703
_cell_angle_gamma  59.99874
_cell_volume       283.22381
_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 0.81725 0.81727 0.54819 1.00000
  Pa1 Pa 0.32109 0.32108 0.03674 1.00000
  Pb1 Pb 0.52565 0.52560 0.42315 1.00000
  Pb2 Pb 0.02228 0.02228 0.93320 1.00000
  S1 S 0.58527 0.18616 0.25756 1.00000
  S2 S 0.18615 0.97101 0.25751 1.00000
  S3 S 0.97103 0.58531 0.25751 1.00000
  S4 S 0.44742 0.67751 0.76711 1.00000
  S5 S 0.67752 0.10793 0.76713 1.00000
  S6 S 0.10794 0.44745 0.76711 1.00000
Get direct link