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Np3H

Alexandria ALEX

Alex-ID: agm005283485 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Np3H
Alex-ID
agm005283485
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
114.41
ų
Cell a
3.7471
Å
Cell b
3.7471
Å
Cell c
9.4090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3H
Np
6.00 · 75.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4357
eV/atom
Formation energy
0.3182
eV/atom
Corrected total energy
-81.5785
eV
Raw total energy
-81.5785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
-1.0000
Total magnetisation
1.3681
μB

Additional Information

Prototype ID

AB3_66_spg194

Decomposition

NpH3 Np

Computed at

2024-10-18 10:10:20

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: agm005283485).

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 agm005283485
data_agm005283485
_cell_length_a     3.74707
_cell_length_b     3.74707
_cell_length_c     9.40895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.40772
_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 0.33333 0.66667 0.56325 1.00000
  Np2 Np 0.66667 0.33333 0.43675 1.00000
  Np3 Np 0.66667 0.33333 0.06325 1.00000
  Np4 Np 0.33333 0.66667 0.93675 1.00000
  Np5 Np 0.00000 0.00000 0.25000 1.00000
  Np6 Np 0.00000 0.00000 0.75000 1.00000
  H1 H 0.33333 0.66667 0.25000 1.00000
  H2 H 0.66667 0.33333 0.75000 1.00000
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