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Rb4Np8H

Alexandria ALEX

Alex-ID: agm006558232 · Space group: Pm (#6)

Basic Information

Formula
Rb4Np8H
Alex-ID
agm006558232
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
545.69
ų
Cell a
4.7275
Å
Cell b
5.7845
Å
Cell c
20.6771
Å
α angle
105.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Np8H
Rb
4.00 · 30.8%
Np
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.4209
eV/atom
Formation energy
0.3847
eV/atom
Corrected total energy
-105.6345
eV
Raw total energy
-105.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.2616
Total magnetisation
6.9707
μB

Additional Information

Prototype ID

AB4C8_514_spg6

Decomposition

NpH3 Rb Np

Computed at

2024-03-07 10:03:44.514070

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: agm006558232).

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 agm006558232
data_agm006558232
_cell_length_a     4.72751
_cell_length_b     5.78449
_cell_length_c     20.67707
_cell_angle_alpha  105.18601
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       545.69484
_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 0.00000 0.85885 0.75188 1.00000
  Rb2 Rb 0.00000 0.53427 0.92939 1.00000
  Rb3 Rb 0.50000 0.18069 0.08089 1.00000
  Rb4 Rb 0.50000 0.85207 0.25935 1.00000
  Np1 Np 0.00000 0.59619 0.54600 1.00000
  Np2 Np 0.00000 0.03383 0.58446 1.00000
  Np3 Np 0.50000 0.05824 0.43872 1.00000
  Np4 Np 0.50000 0.47926 0.42433 1.00000
  Np5 Np 0.00000 0.17588 0.47657 1.00000
  Np6 Np 0.00000 0.67912 0.43308 1.00000
  Np7 Np 0.50000 0.45072 0.59164 1.00000
  Np8 Np 0.50000 0.96319 0.54822 1.00000
  H1 H 0.00000 0.44070 0.63246 1.00000
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