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AcU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960044 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
AcU(PbS3)2
Alex-ID
agm004960044
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
294.58
ų
Cell a
7.3390
Å
Cell b
7.3391
Å
Cell c
7.6060
Å
α angle
61.15
°
β angle
61.15
°
γ angle
59.99
°

Composition

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

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.5716
eV/atom
Corrected total energy
-63.2935
eV
Raw total energy
-59.3127
eV

Electronic Structure

Indirect band gap
0.4935
eV
Direct band gap
0.5077
eV
DOS at Fermi level
0.2615
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

U(PbS2)3 Ac2US5 PbS

Computed at

2022-08-03 00:56:21.479969

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: agm004960044).

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 agm004960044
data_agm004960044
_cell_length_a     7.33904
_cell_length_b     7.33910
_cell_length_c     7.60604
_cell_angle_alpha  61.14582
_cell_angle_beta   61.14740
_cell_angle_gamma  59.98918
_cell_volume       294.57921
_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
  Ac1 Ac 0.81471 0.81474 0.55579 1.00000
  U1 U 0.32191 0.32186 0.03432 1.00000
  Pb1 Pb 0.52458 0.52466 0.42626 1.00000
  Pb2 Pb 0.01884 0.01890 0.94334 1.00000
  S1 S 0.57895 0.20152 0.24953 1.00000
  S2 S 0.20146 0.96999 0.24959 1.00000
  S3 S 0.97001 0.57901 0.24954 1.00000
  S4 S 0.42198 0.68339 0.76886 1.00000
  S5 S 0.68345 0.12557 0.76901 1.00000
  S6 S 0.12571 0.42196 0.76895 1.00000
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