Navigation

HEAS Data Platform · Materials Science Database

Rb2Np5H2

Alexandria ALEX

Alex-ID: agm007013169 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Np5H2
Alex-ID
agm007013169
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.76
ų
Cell a
3.3614
Å
Cell b
5.5664
Å
Cell c
13.5130
Å
α angle
90.20
°
β angle
92.42
°
γ angle
76.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np5H2
Rb
2.00 · 22.2%
Np
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4737
eV/atom
Formation energy
0.3693
eV/atom
Corrected total energy
-69.7949
eV
Raw total energy
-69.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
18.2801
Total magnetisation
4.7844
μB

Additional Information

Prototype ID

A2B2C5_1774_spg2

Decomposition

NpH3 Rb Np

Computed at

2024-03-10 23:47:31.307337

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: agm007013169).

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 agm007013169
data_agm007013169
_cell_length_a     3.36139
_cell_length_b     5.56639
_cell_length_c     13.51304
_cell_angle_alpha  90.19803
_cell_angle_beta   92.41699
_cell_angle_gamma  76.62473
_cell_volume       245.75835
_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
  Rb1 Rb 0.13588 0.24720 0.35520 1.00000
  Rb2 Rb 0.86412 0.75280 0.64480 1.00000
  Np1 Np 0.39232 0.61615 0.92355 1.00000
  Np2 Np 0.60768 0.38385 0.07645 1.00000
  Np3 Np 0.17572 0.24237 0.86163 1.00000
  Np4 Np 0.82428 0.75763 0.13837 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.47345 0.54939 0.22735 1.00000
  H2 H 0.52655 0.45061 0.77265 1.00000
Get direct link