Navigation

HEAS Data Platform · Materials Science Database

Np2H7O

Alexandria ALEX

Alex-ID: agm006194615 · Space group: P1 (#1)

Basic Information

Formula
Np2H7O
Alex-ID
agm006194615
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.33
ų
Cell a
3.6150
Å
Cell b
3.7535
Å
Cell c
7.5661
Å
α angle
105.75
°
β angle
74.56
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2H7O
Np
2.00 · 20.0%
H
7.00 · 70.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-0.4832
eV/atom
Corrected total energy
-58.3502
eV
Raw total energy
-57.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
9.3448
Total magnetisation
8.3168
μB

Additional Information

Prototype ID

AB2C7_975_spg12

Decomposition

NpH3 H2 NpO2

Computed at

2023-11-28 18:06:51

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: agm006194615).

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 agm006194615
data_agm006194615
_cell_length_a     3.61495
_cell_length_b     3.75350
_cell_length_c     7.56605
_cell_angle_alpha  105.74950
_cell_angle_beta   74.56275
_cell_angle_gamma  120.23098
_cell_volume       84.32801
_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 0.39750 0.02639 0.79605 1.00000
  Np2 Np 0.56923 0.79440 0.18390 1.00000
  H1 H 0.80718 0.49789 0.36372 1.00000
  H2 H 0.93391 0.91619 0.62390 1.00000
  H3 H 0.77328 0.66462 0.68020 1.00000
  H4 H 0.94319 0.39597 0.38574 1.00000
  H5 H 0.49867 0.87671 0.49166 1.00000
  H6 H 0.22087 0.15633 0.26562 1.00000
  H7 H 0.12725 0.34416 0.66739 1.00000
  O1 O 0.96132 0.38473 0.00997 1.00000
Get direct link