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Rb5Np8H

Alexandria ALEX

Alex-ID: agm006575809 · Space group: P1 (#1)

Basic Information

Formula
Rb5Np8H
Alex-ID
agm006575809
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
615.21
ų
Cell a
5.1257
Å
Cell b
5.1388
Å
Cell c
24.6129
Å
α angle
99.50
°
β angle
85.82
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Np8H
Rb
5.00 · 35.7%
Np
8.00 · 57.1%
H
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
0.3486
eV/atom
Corrected total energy
-106.7228
eV
Raw total energy
-106.7227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
21.2479
Total magnetisation
5.1095
μB

Additional Information

Prototype ID

AB5C8_476_spg1

Decomposition

NpH3 Rb Np

Computed at

2024-03-04 08:35:48.693755

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: agm006575809).

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 agm006575809
data_agm006575809
_cell_length_a     5.12575
_cell_length_b     5.13877
_cell_length_c     24.61291
_cell_angle_alpha  99.49798
_cell_angle_beta   85.81663
_cell_angle_gamma  75.70245
_cell_volume       615.21195
_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 0.86668 0.83994 0.84363 1.00000
  Rb2 Rb 0.69010 0.08953 0.13609 1.00000
  Rb3 Rb 0.49000 0.22914 0.69185 1.00000
  Rb4 Rb 0.27269 0.46182 0.98974 1.00000
  Rb5 Rb 0.11558 0.72183 0.28504 1.00000
  Np1 Np 0.48406 0.09652 0.53636 1.00000
  Np2 Np 0.08090 0.83809 0.44221 1.00000
  Np3 Np 0.34596 0.60285 0.55952 1.00000
  Np4 Np 0.58272 0.83607 0.44096 1.00000
  Np5 Np 0.21407 0.33469 0.42219 1.00000
  Np6 Np 0.71501 0.33404 0.42113 1.00000
  Np7 Np 0.85342 0.59915 0.56021 1.00000
  Np8 Np 0.98420 0.09542 0.53810 1.00000
  H1 H 0.55463 0.67091 0.63297 1.00000
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