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Np8As5S3

Alexandria ALEX

Alex-ID: agm009059869 · Space group: R-3m (#166)

Basic Information

Formula
Np8As5S3
Alex-ID
agm009059869
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.91
ų
Cell a
8.0684
Å
Cell b
8.0684
Å
Cell c
8.0684
Å
α angle
60.30
°
β angle
60.30
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8As5S3
Np
8.00 · 50.0%
As
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.0616
eV/atom
Corrected total energy
-156.1419
eV
Raw total energy
-154.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
61.1213
Total magnetisation
32.2495
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Np3As2S NpS

Computed at

2024-05-10 17:00:04.789706

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: agm009059869).

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 agm009059869
data_agm009059869
_cell_length_a     8.06839
_cell_length_b     8.06839
_cell_length_c     8.06839
_cell_angle_alpha  60.29823
_cell_angle_beta   60.29823
_cell_angle_gamma  60.29823
_cell_volume       373.91003
_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 0.25001 0.25001 0.75692 1.00000
  Np2 Np 0.75692 0.25001 0.25001 1.00000
  Np3 Np 0.25001 0.75692 0.25001 1.00000
  Np4 Np 0.75349 0.75349 0.75349 1.00000
  Np5 Np 0.74999 0.74999 0.24308 1.00000
  Np6 Np 0.24308 0.74999 0.74999 1.00000
  Np7 Np 0.74999 0.24308 0.74999 1.00000
  Np8 Np 0.24651 0.24651 0.24651 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
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