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UCr(PbS3)2

Alexandria ALEX

Alex-ID: agm004960032 · Space group: R3 (#146)

Basic Information

Formula
UCr(PbS3)2
Alex-ID
agm004960032
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
235.45
ų
Cell a
6.9244
Å
Cell b
6.9244
Å
Cell c
6.9379
Å
α angle
60.06
°
β angle
60.07
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-1.1678
eV/atom
Corrected total energy
-64.7712
eV
Raw total energy
-60.7904
eV

Electronic Structure

Indirect band gap
0.1687
eV
Direct band gap
0.2048
eV
DOS at Fermi level
3.6108
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

U(PbS2)3 U8CrS17 CrS2 PbS

Computed at

2022-08-02 22:04:51.765547

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: agm004960032).

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 agm004960032
data_agm004960032
_cell_length_a     6.92437
_cell_length_b     6.92439
_cell_length_c     6.93795
_cell_angle_alpha  60.06370
_cell_angle_beta   60.06526
_cell_angle_gamma  59.99911
_cell_volume       235.44960
_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 0.82118 0.82117 0.53649 1.00000
  Cr1 Cr 0.32109 0.32108 0.03675 1.00000
  Pb1 Pb 0.53708 0.53711 0.38876 1.00000
  Pb2 Pb 0.03763 0.03764 0.88703 1.00000
  S1 S 0.56679 0.16189 0.26832 1.00000
  S2 S 0.16186 0.00303 0.26836 1.00000
  S3 S 0.00302 0.56680 0.26831 1.00000
  S4 S 0.48305 0.63931 0.78702 1.00000
  S5 S 0.63930 0.09056 0.78709 1.00000
  S6 S 0.09060 0.48302 0.78705 1.00000
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