Navigation

HEAS Data Platform · Materials Science Database

Np2H7S

Alexandria ALEX

Alex-ID: agm006199875 · Space group: R-3m (#166)

Basic Information

Formula
Np2H7S
Alex-ID
agm006199875
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.17
ų
Cell a
3.8408
Å
Cell b
3.8420
Å
Cell c
7.9187
Å
α angle
104.10
°
β angle
75.93
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2H7S
Np
2.00 · 20.0%
H
7.00 · 70.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3707
eV/atom
Formation energy
-0.1552
eV/atom
Corrected total energy
-54.2396
eV
Raw total energy
-53.5761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.7373
Total magnetisation
5.0002
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

NpHS NpH3 H2

Computed at

2023-12-11 13:19:44

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: agm006199875).

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 agm006199875
data_agm006199875
_cell_length_a     3.84076
_cell_length_b     3.84201
_cell_length_c     7.91875
_cell_angle_alpha  104.09797
_cell_angle_beta   75.92952
_cell_angle_gamma  119.94540
_cell_volume       97.16972
_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 0.38331 0.94540 0.76673 1.00000
  Np2 Np 0.56311 0.76623 0.22691 1.00000
  H1 H 0.03091 0.80077 0.32497 1.00000
  H2 H 0.91519 0.91034 0.66868 1.00000
  H3 H 0.42026 0.41438 0.66899 1.00000
  H4 H 0.03514 0.29474 0.32404 1.00000
  H5 H 0.47323 0.85567 0.49682 1.00000
  H6 H 0.52638 0.29745 0.32466 1.00000
  H7 H 0.91168 0.41654 0.66955 1.00000
  S1 S 0.97319 0.35586 0.99683 1.00000
Get direct link