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Np6AsSe3S2

Alexandria ALEX

Alex-ID: agm004635644 · Space group: C2/m (#12)

Basic Information

Formula
Np6AsSe3S2
Alex-ID
agm004635644
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.76
ų
Cell a
6.9833
Å
Cell b
6.9833
Å
Cell c
7.0479
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6AsSe3S2
Np
6.00 · 50.0%
As
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.2080
eV/atom
Corrected total energy
-115.5172
eV
Raw total energy
-114.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
47.2129
Total magnetisation
25.6642
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np3As2Se NpS Np2S Np2Se3

Computed at

2022-06-29 22:06:33.904134

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: agm004635644).

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 agm004635644
data_agm004635644
_cell_length_a     6.98329
_cell_length_b     6.98329
_cell_length_c     7.04793
_cell_angle_alpha  99.52292
_cell_angle_beta   99.52292
_cell_angle_gamma  120.03717
_cell_volume       280.76329
_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 0.92021 0.57897 0.76111 1.00000
  Np2 Np 0.73708 0.73708 0.23612 1.00000
  Np3 Np 0.07979 0.42103 0.23889 1.00000
  Np4 Np 0.57897 0.92021 0.76111 1.00000
  Np5 Np 0.26292 0.26292 0.76388 1.00000
  Np6 Np 0.42103 0.07979 0.23889 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16277 0.83723 0.50000 1.00000
  Se2 Se 0.83723 0.16277 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33257 0.66743 0.00000 1.00000
  S2 S 0.66743 0.33257 0.00000 1.00000
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