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KU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960030 · Space group: P2_1/c (#14)

Basic Information

Formula
KU(PbS3)2
Alex-ID
agm004960030
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
602.35
ų
Cell a
6.9981
Å
Cell b
8.2787
Å
Cell c
10.4057
Å
α angle
90.00
°
β angle
87.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(PbS3)2
K
2.00 · 10.0%
U
2.00 · 10.0%
Pb
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-1.1990
eV/atom
Corrected total energy
-113.1242
eV
Raw total energy
-105.1627
eV

Electronic Structure

Indirect band gap
0.0614
eV
Direct band gap
0.0951
eV
DOS at Fermi level
5.0028
Total magnetisation
2.0686
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

PbS13 U(PbS2)3 US3 K2U(PbS3)2

Computed at

2022-08-03 00:34:04.295580

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: agm004960030).

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 agm004960030
data_agm004960030
_cell_length_a     6.99808
_cell_length_b     8.27872
_cell_length_c     10.40565
_cell_angle_alpha  90.00000
_cell_angle_beta   87.66472
_cell_angle_gamma  90.00000
_cell_volume       602.35252
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00909 0.94382 0.30665 1.00000
  Pb2 Pb 0.50909 0.55618 0.80665 1.00000
  Pb3 Pb 0.99091 0.05618 0.69335 1.00000
  Pb4 Pb 0.49091 0.44382 0.19335 1.00000
  S1 S 0.31414 0.66360 0.03030 1.00000
  S2 S 0.81414 0.83640 0.53030 1.00000
  S3 S 0.68586 0.33640 0.96970 1.00000
  S4 S 0.18586 0.16360 0.46970 1.00000
  S5 S 0.35245 0.76316 0.38599 1.00000
  S6 S 0.85245 0.73684 0.88599 1.00000
  S7 S 0.64755 0.23684 0.61401 1.00000
  S8 S 0.14755 0.26316 0.11401 1.00000
  S9 S 0.86452 0.60708 0.21174 1.00000
  S10 S 0.36452 0.89292 0.71174 1.00000
  S11 S 0.13548 0.39292 0.78826 1.00000
  S12 S 0.63548 0.10708 0.28826 1.00000
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