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Np4Sn2S5O4

Alexandria ALEX

Alex-ID: agm009604653 · Space group: C2/m (#12)

Basic Information

Formula
Np4Sn2S5O4
Alex-ID
agm009604653
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.52
ų
Cell a
11.1119
Å
Cell b
11.1119
Å
Cell c
7.5309
Å
α angle
80.48
°
β angle
80.48
°
γ angle
19.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sn2S5O4
Np
4.00 · 26.7%
Sn
2.00 · 13.3%
S
5.00 · 33.3%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-2.1779
eV/atom
Corrected total energy
-132.9078
eV
Raw total energy
-126.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
32.8298
Total magnetisation
0.0712
μB

Additional Information

Prototype ID

A2B4C4D5_1_spg1

Decomposition

NpO2 SnS Np2S3

Computed at

2024-03-31 15:42:20

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: agm009604653).

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 agm009604653
data_agm009604653
_cell_length_a     11.11193
_cell_length_b     11.11193
_cell_length_c     7.53085
_cell_angle_alpha  80.47870
_cell_angle_beta   80.47870
_cell_angle_gamma  19.26937
_cell_volume       302.51681
_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 0.19603 0.17742 0.41246 1.00000
  Np2 Np 0.19856 0.17984 0.90858 1.00000
  Np3 Np 0.82258 0.80397 0.58754 1.00000
  Np4 Np 0.82016 0.80144 0.09142 1.00000
  Sn1 Sn 0.51167 0.48723 0.76911 1.00000
  Sn2 Sn 0.51277 0.48833 0.23089 1.00000
  S1 S 0.37980 0.36084 0.31067 1.00000
  S2 S 0.37979 0.36078 0.81614 1.00000
  S3 S 0.63916 0.62020 0.68933 1.00000
  S4 S 0.63922 0.62021 0.18386 1.00000
  S5 S 0.01179 0.98821 0.50000 1.00000
  O1 O 0.75845 0.73959 0.37643 1.00000
  O2 O 0.75982 0.74094 0.87455 1.00000
  O3 O 0.26041 0.24155 0.62357 1.00000
  O4 O 0.25906 0.24018 0.12545 1.00000
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