Navigation

HEAS Data Platform · Materials Science Database

RbNpF5

Alexandria ALEX

Alex-ID: agm013237697 · Space group: C2/c (#15)

Basic Information

Formula
RbNpF5
Alex-ID
agm013237697
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.16
ų
Cell a
8.9010
Å
Cell b
8.9010
Å
Cell c
6.1852
Å
α angle
89.48
°
β angle
89.48
°
γ angle
150.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpF5
Rb
2.00 · 14.3%
Np
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-3.6618
eV/atom
Corrected total energy
-93.2876
eV
Raw total energy
-93.2876
eV

Electronic Structure

Indirect band gap
0.0876
eV
Direct band gap
0.1200
eV
DOS at Fermi level
9.4349
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_595_spg2

Decomposition

RbNpF5

Computed at

2024-08-25 23:43:25.847008

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: agm013237697).

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 agm013237697
data_agm013237697
_cell_length_a     8.90098
_cell_length_b     8.90098
_cell_length_c     6.18516
_cell_angle_alpha  89.48278
_cell_angle_beta   89.48278
_cell_angle_gamma  150.36514
_cell_volume       242.15702
_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 0.67773 0.32227 0.75000 1.00000
  Rb2 Rb 0.32227 0.67773 0.25000 1.00000
  Np1 Np 0.92632 0.07368 0.75000 1.00000
  Np2 Np 0.07368 0.92632 0.25000 1.00000
  F1 F 0.24959 0.18907 0.91436 1.00000
  F2 F 0.84888 0.19049 0.97176 1.00000
  F3 F 0.60511 0.39489 0.25000 1.00000
  F4 F 0.80951 0.15112 0.52824 1.00000
  F5 F 0.18907 0.24959 0.41436 1.00000
  F6 F 0.81093 0.75041 0.58564 1.00000
  F7 F 0.19049 0.84888 0.47176 1.00000
  F8 F 0.39489 0.60511 0.75000 1.00000
  F9 F 0.15112 0.80951 0.02824 1.00000
  F10 F 0.75041 0.81093 0.08564 1.00000
Get direct link