Navigation

HEAS Data Platform · Materials Science Database

PmU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960053 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
PmU(PbS3)2
Alex-ID
agm004960053
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
280.15
ų
Cell a
7.2316
Å
Cell b
7.2315
Å
Cell c
7.4629
Å
α angle
61.02
°
β angle
61.02
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-1.5445
eV/atom
Corrected total energy
-63.6653
eV
Raw total energy
-59.6846
eV

Electronic Structure

Indirect band gap
0.4697
eV
Direct band gap
0.4837
eV
DOS at Fermi level
0.2861
Total magnetisation
1.0030
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

U(PbS2)3 Pm2US5 PbS

Computed at

2023-01-15 17:54:22.299694

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: agm004960053).

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 agm004960053
data_agm004960053
_cell_length_a     7.23165
_cell_length_b     7.23147
_cell_length_c     7.46292
_cell_angle_alpha  61.02109
_cell_angle_beta   61.02098
_cell_angle_gamma  60.00052
_cell_volume       280.15136
_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 0.81787 0.81786 0.54639 1.00000
  U1 U 0.32188 0.32188 0.03439 1.00000
  Pb1 Pb 0.52595 0.52595 0.42210 1.00000
  Pb2 Pb 0.02233 0.02233 0.93302 1.00000
  S1 S 0.58222 0.18640 0.25733 1.00000
  S2 S 0.18641 0.97404 0.25734 1.00000
  S3 S 0.97402 0.58222 0.25732 1.00000
  S4 S 0.44769 0.67601 0.76911 1.00000
  S5 S 0.67598 0.10721 0.76911 1.00000
  S6 S 0.10723 0.44769 0.76909 1.00000
Get direct link