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Np3S5

Alexandria ALEX

Alex-ID: agm005235530 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Np3S5
Alex-ID
agm005235530
Elements
2
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
661.12
ų
Cell a
7.3002
Å
Cell b
7.8782
Å
Cell c
11.4952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3S5
Np
12.00 · 37.5%
S
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8446
eV/atom
Corrected total energy
-296.8665
eV
Raw total energy
-283.5973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
89.8975
Total magnetisation
44.0005
μB

Additional Information

Prototype ID

A3B5_2_spg62

Decomposition

Np3S5

Computed at

2024-10-08 17:47:51

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: agm005235530).

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 agm005235530
data_agm005235530
_cell_length_a     7.30024
_cell_length_b     7.87820
_cell_length_c     11.49521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       661.12100
_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 0.01871 0.00282 0.67939 1.00000
  Np2 Np 0.51871 0.99718 0.82061 1.00000
  Np3 Np 0.48129 0.49718 0.17939 1.00000
  Np4 Np 0.98129 0.50282 0.32061 1.00000
  Np5 Np 0.98129 0.99718 0.32061 1.00000
  Np6 Np 0.48129 0.00282 0.17939 1.00000
  Np7 Np 0.51871 0.50282 0.82061 1.00000
  Np8 Np 0.01871 0.49718 0.67939 1.00000
  Np9 Np 0.57779 0.25000 0.50877 1.00000
  Np10 Np 0.07779 0.75000 0.99123 1.00000
  Np11 Np 0.92221 0.25000 0.00877 1.00000
  Np12 Np 0.42221 0.75000 0.49123 1.00000
  S1 S 0.32872 0.25000 0.68830 1.00000
  S2 S 0.82872 0.75000 0.81170 1.00000
  S3 S 0.17128 0.25000 0.18830 1.00000
  S4 S 0.67128 0.75000 0.31170 1.00000
  S5 S 0.96299 0.25000 0.49941 1.00000
  S6 S 0.46299 0.75000 0.00059 1.00000
  S7 S 0.53701 0.25000 0.99941 1.00000
  S8 S 0.03701 0.75000 0.50059 1.00000
  S9 S 0.66690 0.54741 0.59737 1.00000
  S10 S 0.16690 0.45259 0.90263 1.00000
  S11 S 0.83310 0.95259 0.09737 1.00000
  S12 S 0.33310 0.04741 0.40263 1.00000
  S13 S 0.33310 0.45259 0.40263 1.00000
  S14 S 0.83310 0.54741 0.09737 1.00000
  S15 S 0.16690 0.04741 0.90263 1.00000
  S16 S 0.66690 0.95259 0.59737 1.00000
  S17 S 0.79620 0.25000 0.78186 1.00000
  S18 S 0.29620 0.75000 0.71814 1.00000
  S19 S 0.70380 0.25000 0.28186 1.00000
  S20 S 0.20380 0.75000 0.21814 1.00000
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