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Np(HO2)2

Alexandria ALEX

Alex-ID: agm005909313 · Space group: Cc (#9)

Basic Information

Formula
Np(HO2)2
Alex-ID
agm005909313
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
179.60
ų
Cell a
7.5466
Å
Cell b
7.5466
Å
Cell c
16.2739
Å
α angle
132.16
°
β angle
132.16
°
γ angle
93.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(HO2)2
Np
2.00 · 14.3%
H
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-2.3676
eV/atom
Corrected total energy
-111.6522
eV
Raw total energy
-106.0339
eV

Electronic Structure

Indirect band gap
0.3759
eV
Direct band gap
0.3759
eV
DOS at Fermi level
2.7065
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB2C4_1963_spg9

Decomposition

NpO3 H2O

Computed at

2023-07-10 10:56:15.623935

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: agm005909313).

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 agm005909313
data_agm005909313
_cell_length_a     7.54658
_cell_length_b     7.54658
_cell_length_c     16.27389
_cell_angle_alpha  132.15933
_cell_angle_beta   132.15933
_cell_angle_gamma  93.65189
_cell_volume       179.59604
_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 0.37376 0.62760 0.48878 1.00000
  Np2 Np 0.62760 0.37376 0.98878 1.00000
  H1 H 0.87659 0.38176 0.74675 1.00000
  H2 H 0.37289 0.41813 0.73814 1.00000
  H3 H 0.41813 0.37289 0.23814 1.00000
  H4 H 0.38176 0.87659 0.24675 1.00000
  O1 O 0.95787 0.42889 0.00338 1.00000
  O2 O 0.42889 0.95787 0.50338 1.00000
  O3 O 0.01353 0.58753 0.59293 1.00000
  O4 O 0.58753 0.01353 0.09293 1.00000
  O5 O 0.89565 0.83421 0.51340 1.00000
  O6 O 0.28419 0.20866 0.41806 1.00000
  O7 O 0.20866 0.28419 0.91806 1.00000
  O8 O 0.83421 0.89565 0.01340 1.00000
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