Navigation

HEAS Data Platform · Materials Science Database

Np(S3Br)2

Alexandria ALEX

Alex-ID: agm005774831 · Space group: P-1 (#2)

Basic Information

Formula
Np(S3Br)2
Alex-ID
agm005774831
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.50
ų
Cell a
4.3287
Å
Cell b
9.5797
Å
Cell c
8.5894
Å
α angle
120.42
°
β angle
82.68
°
γ angle
95.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(S3Br)2
Np
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-0.7949
eV/atom
Corrected total energy
-48.2052
eV
Raw total energy
-44.2244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.7933
Total magnetisation
3.7375
μB

Additional Information

Prototype ID

AB2C6_3211_spg2

Decomposition

Np(SBr)2 NpS3 S8Br

Computed at

2023-07-09 19:21:35.986691

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: agm005774831).

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 agm005774831
data_agm005774831
_cell_length_a     4.32870
_cell_length_b     9.57970
_cell_length_c     8.58939
_cell_angle_alpha  120.41525
_cell_angle_beta   82.67759
_cell_angle_gamma  95.29227
_cell_volume       304.49851
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.79377 0.61927 0.33430 1.00000
  S2 S 0.20623 0.38073 0.66570 1.00000
  S3 S 0.04349 0.69453 0.71492 1.00000
  S4 S 0.89946 0.25749 0.49542 1.00000
  S5 S 0.10054 0.74251 0.50458 1.00000
  S6 S 0.95651 0.30547 0.28508 1.00000
  Br1 Br 0.44421 0.90448 0.15220 1.00000
  Br2 Br 0.55579 0.09552 0.84780 1.00000
Get direct link