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NdU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960039 · Space group: R3 (#146)

Basic Information

Formula
NdU(PbS3)2
Alex-ID
agm004960039
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
282.11
ų
Cell a
7.2469
Å
Cell b
7.2471
Å
Cell c
7.4821
Å
α angle
61.03
°
β angle
61.03
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.5400
eV/atom
Corrected total energy
-63.6422
eV
Raw total energy
-59.6614
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.4850
eV
DOS at Fermi level
0.2230
Total magnetisation
1.0030
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

U(PbS2)3 Nd2US5 PbS

Computed at

2022-08-03 00:40:53.165088

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: agm004960039).

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 agm004960039
data_agm004960039
_cell_length_a     7.24687
_cell_length_b     7.24707
_cell_length_c     7.48205
_cell_angle_alpha  61.03316
_cell_angle_beta   61.03391
_cell_angle_gamma  59.99816
_cell_volume       282.11308
_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
  Nd1 Nd 0.81734 0.81733 0.54799 1.00000
  U1 U 0.32186 0.32184 0.03446 1.00000
  Pb1 Pb 0.52586 0.52588 0.42237 1.00000
  Pb2 Pb 0.02179 0.02180 0.93458 1.00000
  S1 S 0.58185 0.18862 0.25623 1.00000
  S2 S 0.18861 0.97332 0.25623 1.00000
  S3 S 0.97332 0.58187 0.25623 1.00000
  S4 S 0.44419 0.67696 0.76903 1.00000
  S5 S 0.67699 0.10978 0.76903 1.00000
  S6 S 0.10978 0.44421 0.76905 1.00000
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