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Np(AgS2)4

Alexandria ALEX

Alex-ID: agm097779536 · Space group: P1 (#1)

Basic Information

Formula
Np(AgS2)4
Alex-ID
agm097779536
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.62
ų
Cell a
4.9542
Å
Cell b
7.2934
Å
Cell c
9.1065
Å
α angle
65.56
°
β angle
96.88
°
γ angle
83.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AgS2)4
Np
1.00 · 7.7%
Ag
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.5963
eV/atom
Corrected total energy
-65.1168
eV
Raw total energy
-59.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
9.2407
Total magnetisation
2.9888
μB

Additional Information

Prototype ID

AB4C8_1400_spg1

Decomposition

AgS2 Ag2S NpS3

Computed at

2025-06-19 10:57:27

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: agm097779536).

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 agm097779536
data_agm097779536
_cell_length_a     4.95418
_cell_length_b     7.29338
_cell_length_c     9.10646
_cell_angle_alpha  65.56112
_cell_angle_beta   96.87552
_cell_angle_gamma  83.57052
_cell_volume       292.61910
_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 0.37171 0.00721 0.15747 1.00000
  Ag1 Ag 0.74878 0.18948 0.85658 1.00000
  Ag2 Ag 0.93337 0.45898 0.56694 1.00000
  Ag3 Ag 0.06205 0.50347 0.02826 1.00000
  Ag4 Ag 0.24026 0.93265 0.63272 1.00000
  S1 S 0.74842 0.13141 0.56691 1.00000
  S2 S 0.71912 0.79916 0.03703 1.00000
  S3 S 0.49347 0.75213 0.49075 1.00000
  S4 S 0.84082 0.17154 0.18489 1.00000
  S5 S 0.31018 0.81114 0.94573 1.00000
  S6 S 0.58133 0.27295 0.31352 1.00000
  S7 S 0.22277 0.32162 0.85908 1.00000
  S8 S 0.22772 0.64827 0.36011 1.00000
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