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NpUPbS6

Alexandria ALEX

Alex-ID: agm005102431 · Space group: P4_2nm (#102)

Basic Information

Formula
NpUPbS6
Alex-ID
agm005102431
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
497.78
ų
Cell a
6.3510
Å
Cell b
6.3510
Å
Cell c
12.3410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpUPbS6
Np
2.00 · 11.1%
U
2.00 · 11.1%
Pb
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-1.3908
eV/atom
Corrected total energy
-130.4388
eV
Raw total energy
-122.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
18.7571
Total magnetisation
6.0353
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NpUS4 NpS3 U(PbS2)3 US3

Computed at

2022-08-10 03:17:32.617026

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: agm005102431).

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 agm005102431
data_agm005102431
_cell_length_a     6.35099
_cell_length_b     6.35099
_cell_length_c     12.34099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.77566
_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
  Np1 Np 0.50000 0.50000 0.16782 1.00000
  Np2 Np 0.00000 0.00000 0.66782 1.00000
  U1 U 0.50000 0.50000 0.83260 1.00000
  U2 U 0.00000 0.00000 0.33260 1.00000
  Pb1 Pb 0.50000 0.50000 0.49980 1.00000
  Pb2 Pb 0.00000 0.00000 0.99980 1.00000
  S1 S 0.17769 0.82231 0.49600 1.00000
  S2 S 0.82231 0.17769 0.49600 1.00000
  S3 S 0.32231 0.32231 0.99600 1.00000
  S4 S 0.67769 0.67769 0.99600 1.00000
  S5 S 0.20075 0.79925 0.18565 1.00000
  S6 S 0.79925 0.20075 0.18565 1.00000
  S7 S 0.29925 0.29925 0.68565 1.00000
  S8 S 0.70075 0.70075 0.68565 1.00000
  S9 S 0.78990 0.21010 0.81824 1.00000
  S10 S 0.21010 0.78990 0.81824 1.00000
  S11 S 0.71010 0.71010 0.31824 1.00000
  S12 S 0.28990 0.28990 0.31824 1.00000
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