Navigation

HEAS Data Platform · Materials Science Database

Np3H5W

Alexandria ALEX

Alex-ID: agm072565009 · Space group: P1 (#1)

Basic Information

Formula
Np3H5W
Alex-ID
agm072565009
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.68
ų
Cell a
5.3259
Å
Cell b
4.9454
Å
Cell c
4.0174
Å
α angle
87.69
°
β angle
79.41
°
γ angle
63.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3H5W
Np
3.00 · 33.3%
H
5.00 · 55.6%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-68.2507
eV
Raw total energy
-68.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
10.1773
Total magnetisation
0.2771
μB

Additional Information

Prototype ID

AB3C5_1183_spg44

Decomposition

Np NpH3 W

Computed at

2024-09-25 21:00:14.627954

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: agm072565009).

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 agm072565009
data_agm072565009
_cell_length_a     5.32587
_cell_length_b     4.94537
_cell_length_c     4.01741
_cell_angle_alpha  87.69060
_cell_angle_beta   79.41362
_cell_angle_gamma  63.13549
_cell_volume       92.67577
_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 0.68816 0.87017 0.53594 1.00000
  Np2 Np 0.73507 0.29176 0.25051 1.00000
  Np3 Np 0.21101 0.08126 0.39391 1.00000
  H1 H 0.95841 0.97319 0.81626 1.00000
  H2 H 0.30641 0.17939 0.86889 1.00000
  H3 H 0.59282 0.50344 0.77836 1.00000
  H4 H 0.21780 0.57635 0.38679 1.00000
  H5 H 0.83075 0.64795 0.00833 1.00000
  W1 W 0.21077 0.58266 0.89007 1.00000
Get direct link