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Np4AgS8

Alexandria ALEX

Alex-ID: agm098098097 · Space group: P3m1 (#156)

Basic Information

Formula
Np4AgS8
Alex-ID
agm098098097
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
363.62
ų
Cell a
8.0550
Å
Cell b
8.0550
Å
Cell c
6.4714
Å
α angle
90.09
°
β angle
89.91
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4AgS8
Np
4.00 · 30.8%
Ag
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.5711
eV/atom
Corrected total energy
-108.0582
eV
Raw total energy
-102.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
38.0119
Total magnetisation
-13.0000
μB

Additional Information

Prototype ID

AB4C8_175_spg12

Decomposition

NpS2 Ag

Computed at

2025-06-19 10:20:28

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: agm098098097).

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 agm098098097
data_agm098098097
_cell_length_a     8.05504
_cell_length_b     8.05504
_cell_length_c     6.47144
_cell_angle_alpha  90.09379
_cell_angle_beta   89.90621
_cell_angle_gamma  120.00464
_cell_volume       363.61826
_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 0.01249 0.49202 0.00541 1.00000
  Np2 Np 0.01248 0.98752 0.00547 1.00000
  Np3 Np 0.50798 0.98751 0.00541 1.00000
  Np4 Np 0.51097 0.48903 0.01051 1.00000
  Ag1 Ag 0.84380 0.15620 0.40428 1.00000
  S1 S 0.84185 0.65419 0.79965 1.00000
  S2 S 0.84450 0.15550 0.78925 1.00000
  S3 S 0.34581 0.15815 0.79965 1.00000
  S4 S 0.34581 0.65419 0.79969 1.00000
  S5 S 0.67849 0.32151 0.22299 1.00000
  S6 S 0.67845 0.82462 0.22304 1.00000
  S7 S 0.17749 0.82251 0.21560 1.00000
  S8 S 0.17538 0.32155 0.22304 1.00000
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