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Np2(AgS2)3

Alexandria ALEX

Alex-ID: agm005602469 · Space group: C2/m (#12)

Basic Information

Formula
Np2(AgS2)3
Alex-ID
agm005602469
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.92
ų
Cell a
6.9526
Å
Cell b
6.9753
Å
Cell c
6.2618
Å
α angle
79.19
°
β angle
67.89
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2(AgS2)3
Np
2.00 · 18.2%
Ag
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.0730
eV/atom
Corrected total energy
-71.0030
eV
Raw total energy
-67.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
16.7220
Total magnetisation
4.9996
μB

Additional Information

Prototype ID

A2B3C6_127_spg1

Decomposition

NpS3 Ag

Computed at

2023-06-12 23:57:35.342839

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: agm005602469).

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 agm005602469
data_agm005602469
_cell_length_a     6.95263
_cell_length_b     6.97533
_cell_length_c     6.26180
_cell_angle_alpha  79.19025
_cell_angle_beta   67.89400
_cell_angle_gamma  60.10756
_cell_volume       243.92380
_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 0.16562 0.66877 0.50000 1.00000
  Np2 Np 0.83438 0.33123 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.32773 0.34454 0.00000 1.00000
  Ag3 Ag 0.67227 0.65546 0.00000 1.00000
  S1 S 0.42377 0.64979 0.73259 1.00000
  S2 S 0.77066 0.00000 0.75382 1.00000
  S3 S 0.07357 0.35021 0.73259 1.00000
  S4 S 0.22934 0.00000 0.24618 1.00000
  S5 S 0.57623 0.35021 0.26741 1.00000
  S6 S 0.92643 0.64979 0.26741 1.00000
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