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Np(SCl2)6

Alexandria ALEX

Alex-ID: agm006111478 · Space group: R-3 (#148)

Basic Information

Formula
Np(SCl2)6
Alex-ID
agm006111478
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
687.61
ų
Cell a
9.3661
Å
Cell b
9.3658
Å
Cell c
9.3651
Å
α angle
68.73
°
β angle
68.73
°
γ angle
68.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(SCl2)6
Np
1.00 · 5.3%
S
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.9612
eV/atom
Corrected total energy
-71.0151
eV
Raw total energy
-67.0344
eV

Electronic Structure

Indirect band gap
0.0092
eV
Direct band gap
0.0176
eV
DOS at Fermi level
13.0169
Total magnetisation
3.0865
μB

Additional Information

Prototype ID

AB6C12_162_spg148

Decomposition

NpCl6 SCl

Computed at

2023-08-30 02:25:42.366622

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: agm006111478).

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 agm006111478
data_agm006111478
_cell_length_a     9.36612
_cell_length_b     9.36578
_cell_length_c     9.36509
_cell_angle_alpha  68.72827
_cell_angle_beta   68.72520
_cell_angle_gamma  68.72227
_cell_volume       687.61254
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.21753 0.29427 0.45646 1.00000
  S2 S 0.70571 0.54357 0.78249 1.00000
  S3 S 0.54355 0.78251 0.70571 1.00000
  S4 S 0.78247 0.70573 0.54354 1.00000
  S5 S 0.29429 0.45643 0.21751 1.00000
  S6 S 0.45645 0.21749 0.29429 1.00000
  Cl1 Cl 0.54318 0.01571 0.67876 1.00000
  Cl2 Cl 0.01569 0.67870 0.54319 1.00000
  Cl3 Cl 0.67878 0.54322 0.01568 1.00000
  Cl4 Cl 0.45682 0.98429 0.32124 1.00000
  Cl5 Cl 0.98431 0.32130 0.45681 1.00000
  Cl6 Cl 0.32122 0.45678 0.98432 1.00000
  Cl7 Cl 0.14424 0.89597 0.75692 1.00000
  Cl8 Cl 0.24306 0.85573 0.10403 1.00000
  Cl9 Cl 0.10403 0.24305 0.85576 1.00000
  Cl10 Cl 0.85576 0.10403 0.24308 1.00000
  Cl11 Cl 0.75694 0.14427 0.89597 1.00000
  Cl12 Cl 0.89597 0.75695 0.14424 1.00000
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