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Rb2NpH7

Alexandria ALEX

Alex-ID: agm006201845 · Space group: R-3m (#166)

Basic Information

Formula
Rb2NpH7
Alex-ID
agm006201845
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.44
ų
Cell a
6.6388
Å
Cell b
6.6392
Å
Cell c
8.3092
Å
α angle
113.54
°
β angle
66.44
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpH7
Np
1.00 · 10.0%
H
7.00 · 70.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5842
eV/atom
Formation energy
0.3300
eV/atom
Corrected total energy
-34.2541
eV
Raw total energy
-34.2541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.9623
Total magnetisation
2.9358
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

RbH7 NpH3 RbH

Computed at

2023-12-30 01:09:43

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: agm006201845).

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 agm006201845
data_agm006201845
_cell_length_a     6.63877
_cell_length_b     6.63923
_cell_length_c     8.30920
_cell_angle_alpha  113.53711
_cell_angle_beta   66.43748
_cell_angle_gamma  119.98366
_cell_volume       281.43980
_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 0.97325 0.35585 0.99682 1.00000
  H1 H 0.08785 0.71901 0.13156 1.00000
  H2 H 0.85876 0.99271 0.86200 1.00000
  H3 H 0.33665 0.47070 0.86224 1.00000
  H4 H 0.08765 0.24081 0.13095 1.00000
  H5 H 0.47313 0.85494 0.49679 1.00000
  H6 H 0.60987 0.24076 0.13140 1.00000
  H7 H 0.85865 0.47073 0.86274 1.00000
  Rb1 Rb 0.35691 0.97222 0.84668 1.00000
  Rb2 Rb 0.58968 0.73966 0.14693 1.00000
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