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HEAS Data Platform · Materials Science Database

Np4S3F7

Alexandria ALEX

Alex-ID: agm005697228 · Space group: C2/m (#12)

Basic Information

Formula
Np4S3F7
Alex-ID
agm005697228
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.55
ų
Cell a
3.8423
Å
Cell b
7.8955
Å
Cell c
8.1647
Å
α angle
73.41
°
β angle
76.39
°
γ angle
75.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4S3F7
Np
4.00 · 28.6%
S
3.00 · 21.4%
F
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-3.0598
eV/atom
Corrected total energy
-116.9263
eV
Raw total energy
-114.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
25.4350
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Np4F15 Np2S3 NpF3

Computed at

2023-06-29 16:39:42.651226

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: agm005697228).

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 agm005697228
data_agm005697228
_cell_length_a     3.84227
_cell_length_b     7.89546
_cell_length_c     8.16471
_cell_angle_alpha  73.41113
_cell_angle_beta   76.39086
_cell_angle_gamma  75.91736
_cell_volume       226.55163
_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 0.66086 0.43564 0.24264 1.00000
  Np2 Np 0.33914 0.56436 0.75736 1.00000
  Np3 Np 0.89413 0.91700 0.29473 1.00000
  Np4 Np 0.10587 0.08300 0.70527 1.00000
  S1 S 0.30406 0.18598 0.20590 1.00000
  S2 S 0.69594 0.81402 0.79410 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  F1 F 0.31767 0.85563 0.50903 1.00000
  F2 F 0.49014 0.24226 0.77746 1.00000
  F3 F 0.82834 0.42391 0.91941 1.00000
  F4 F 0.68233 0.14437 0.49097 1.00000
  F5 F 0.17166 0.57609 0.08059 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.50986 0.75774 0.22254 1.00000
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