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UHg2PbS6

Alexandria ALEX

Alex-ID: agm004960038 · Space group: R-3 (#148)

Basic Information

Formula
UHg2PbS6
Alex-ID
agm004960038
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
268.54
ų
Cell a
6.9507
Å
Cell b
6.9502
Å
Cell c
7.5711
Å
α angle
62.67
°
β angle
62.66
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHg2PbS6
U
1.00 · 10.0%
Hg
2.00 · 20.0%
Pb
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.8971
eV/atom
Corrected total energy
-49.4545
eV
Raw total energy
-45.4738
eV

Electronic Structure

Indirect band gap
0.7186
eV
Direct band gap
0.7186
eV
DOS at Fermi level
-0.2816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_759_spg155

Decomposition

U(PbS2)3 HgS US3

Computed at

2022-08-02 23:21:03.927143

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: agm004960038).

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 agm004960038
data_agm004960038
_cell_length_a     6.95073
_cell_length_b     6.95019
_cell_length_c     7.57109
_cell_angle_alpha  62.66765
_cell_angle_beta   62.66420
_cell_angle_gamma  59.99189
_cell_volume       268.54288
_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
  U1 U 0.31615 0.31616 0.05151 1.00000
  Hg1 Hg 0.57408 0.57395 0.27795 1.00000
  Hg2 Hg 0.05817 0.05841 0.82503 1.00000
  Pb1 Pb 0.81613 0.81611 0.55164 1.00000
  S1 S 0.53489 0.22791 0.29306 1.00000
  S2 S 0.22800 0.94403 0.29320 1.00000
  S3 S 0.94405 0.53465 0.29333 1.00000
  S4 S 0.40433 0.68834 0.80997 1.00000
  S5 S 0.68826 0.09765 0.80964 1.00000
  S6 S 0.09753 0.40438 0.80986 1.00000
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