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NpS2ClO8

Alexandria ALEX

Alex-ID: agm004884802 · Space group: P-3m1 (#164)

Basic Information

Formula
NpS2ClO8
Alex-ID
agm004884802
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
176.46
ų
Cell a
6.0363
Å
Cell b
6.0363
Å
Cell c
5.5920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpS2ClO8
Np
1.00 · 8.3%
S
2.00 · 16.7%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-2.1658
eV/atom
Corrected total energy
-88.1051
eV
Raw total energy
-81.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2825
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

ABC2D8_183_spg164

Decomposition

S(ClO)2 NpCl4O Np(SO4)3 Np(SO4)2

Computed at

2023-01-06 03:25:15.347679

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: agm004884802).

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 agm004884802
data_agm004884802
_cell_length_a     6.03630
_cell_length_b     6.03630
_cell_length_c     5.59204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.45823
_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 0.33333 0.66667 0.75376 1.00000
  S2 S 0.66667 0.33333 0.24624 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  O1 O 0.20098 0.40196 0.85704 1.00000
  O2 O 0.20098 0.79902 0.85704 1.00000
  O3 O 0.59803 0.79902 0.85704 1.00000
  O4 O 0.40197 0.20098 0.14296 1.00000
  O5 O 0.66667 0.33333 0.50270 1.00000
  O6 O 0.33333 0.66667 0.49730 1.00000
  O7 O 0.79902 0.59804 0.14296 1.00000
  O8 O 0.79902 0.20098 0.14296 1.00000
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