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CaU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960028 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CaU(PbS3)2
Alex-ID
agm004960028
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
524.80
ų
Cell a
6.9246
Å
Cell b
7.5153
Å
Cell c
10.0945
Å
α angle
90.00
°
β angle
87.43
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4685
eV/atom
Corrected total energy
-120.3124
eV
Raw total energy
-112.3509
eV

Electronic Structure

Indirect band gap
0.9094
eV
Direct band gap
0.9190
eV
DOS at Fermi level
-0.2672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

U(PbS2)3 US3 CaS

Computed at

2022-08-02 21:52:20.379505

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: agm004960028).

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 agm004960028
data_agm004960028
_cell_length_a     6.92461
_cell_length_b     7.51530
_cell_length_c     10.09451
_cell_angle_alpha  90.00000
_cell_angle_beta   87.43218
_cell_angle_gamma  90.00000
_cell_volume       524.79608
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 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 0.01576 0.93005 0.28044 1.00000
  Pb2 Pb 0.51576 0.56995 0.78044 1.00000
  Pb3 Pb 0.98424 0.06995 0.71956 1.00000
  Pb4 Pb 0.48424 0.43005 0.21956 1.00000
  S1 S 0.30922 0.67734 0.04287 1.00000
  S2 S 0.80922 0.82266 0.54287 1.00000
  S3 S 0.69078 0.32266 0.95713 1.00000
  S4 S 0.19078 0.17734 0.45713 1.00000
  S5 S 0.32811 0.71828 0.42414 1.00000
  S6 S 0.82811 0.78172 0.92414 1.00000
  S7 S 0.67189 0.28172 0.57586 1.00000
  S8 S 0.17189 0.21828 0.07586 1.00000
  S9 S 0.87631 0.55305 0.23925 1.00000
  S10 S 0.37631 0.94695 0.73925 1.00000
  S11 S 0.12369 0.44695 0.76075 1.00000
  S12 S 0.62369 0.05305 0.26075 1.00000
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