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RbNF5

Alexandria ALEX

Alex-ID: agm005758909 · Space group: P1 (#1)

Basic Information

Formula
RbNF5
Alex-ID
agm005758909
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.94
ų
Cell a
13.3352
Å
Cell b
13.2845
Å
Cell c
10.4644
Å
α angle
34.79
°
β angle
157.52
°
γ angle
156.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNF5
Rb
2.00 · 14.3%
N
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-1.3816
eV/atom
Corrected total energy
-51.3875
eV
Raw total energy
-51.3875
eV

Electronic Structure

Indirect band gap
0.1048
eV
Direct band gap
0.1048
eV
DOS at Fermi level
7.5837
Total magnetisation
2.0175
μB

Additional Information

Prototype ID

ABC5_1128_spg1

Decomposition

RbF3 NF3 RbF

Computed at

2023-07-19 00:49:49.462961

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: agm005758909).

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 agm005758909
data_agm005758909
_cell_length_a     13.33518
_cell_length_b     13.28452
_cell_length_c     10.46440
_cell_angle_alpha  34.78802
_cell_angle_beta   157.51995
_cell_angle_gamma  156.97438
_cell_volume       271.93906
_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 0.14370 0.68318 0.85943 1.00000
  Rb2 Rb 0.38777 0.27825 0.68744 1.00000
  N1 N 0.93307 0.92474 0.84023 1.00000
  N2 N 0.23406 0.53919 0.75635 1.00000
  F1 F 0.41306 0.14476 0.59205 1.00000
  F2 F 0.43859 0.77981 0.80225 1.00000
  F3 F 0.52629 0.55840 0.05847 1.00000
  F4 F 0.80731 0.24196 0.07585 1.00000
  F5 F 0.93931 0.10999 0.62280 1.00000
  F6 F 0.52755 0.69591 0.61985 1.00000
  F7 F 0.75584 0.73357 0.51446 1.00000
  F8 F 0.79530 0.44998 0.21909 1.00000
  F9 F 0.02717 0.36465 0.79714 1.00000
  F10 F 0.07097 0.99560 0.05460 1.00000
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