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Np6PSe3S2

Alexandria ALEX

Alex-ID: agm004635679 · Space group: C2/m (#12)

Basic Information

Formula
Np6PSe3S2
Alex-ID
agm004635679
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.98
ų
Cell a
6.9229
Å
Cell b
6.9229
Å
Cell c
7.0157
Å
α angle
99.47
°
β angle
99.47
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6PSe3S2
Np
6.00 · 50.0%
P
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.2505
eV/atom
Corrected total energy
-116.7871
eV
Raw total energy
-115.4602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
46.3041
Total magnetisation
25.2791
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np2PS Np4PS3 Np2Se Np2Se3

Computed at

2022-06-28 20:55:16.596975

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: agm004635679).

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 agm004635679
data_agm004635679
_cell_length_a     6.92291
_cell_length_b     6.92291
_cell_length_c     7.01567
_cell_angle_alpha  99.46779
_cell_angle_beta   99.46779
_cell_angle_gamma  120.00174
_cell_volume       274.97523
_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 0.92205 0.58859 0.76629 1.00000
  Np2 Np 0.74410 0.74410 0.23304 1.00000
  Np3 Np 0.07795 0.41141 0.23371 1.00000
  Np4 Np 0.58859 0.92205 0.76629 1.00000
  Np5 Np 0.25590 0.25590 0.76696 1.00000
  Np6 Np 0.41141 0.07795 0.23371 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16606 0.83394 0.50000 1.00000
  Se2 Se 0.83394 0.16606 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33315 0.66685 0.00000 1.00000
  S2 S 0.66685 0.33315 0.00000 1.00000
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