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RbNF3

Alexandria ALEX

Alex-ID: agm005751246 · Space group: P2_1/c (#14)

Basic Information

Formula
RbNF3
Alex-ID
agm005751246
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
350.33
ų
Cell a
6.0598
Å
Cell b
6.7796
Å
Cell c
8.5291
Å
α angle
90.00
°
β angle
91.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNF3
Rb
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4068
eV/atom
Formation energy
-1.2576
eV/atom
Corrected total energy
-77.8788
eV
Raw total energy
-77.8788
eV

Electronic Structure

Indirect band gap
0.3466
eV
Direct band gap
0.4152
eV
DOS at Fermi level
-0.1444
Total magnetisation
3.9418
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

RbN4F NF3 RbF

Computed at

2023-07-08 02:40:37.999928

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: agm005751246).

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 agm005751246
data_agm005751246
_cell_length_a     6.05983
_cell_length_b     6.77958
_cell_length_c     8.52907
_cell_angle_alpha  89.99999
_cell_angle_beta   91.16216
_cell_angle_gamma  90.00000
_cell_volume       350.32878
_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 0.99968 0.52355 0.25585 1.00000
  Rb2 Rb 0.50032 0.02355 0.24415 1.00000
  Rb3 Rb 0.00032 0.47645 0.74415 1.00000
  Rb4 Rb 0.49968 0.97645 0.75585 1.00000
  N1 N 0.50328 0.57528 0.03414 1.00000
  N2 N 0.99672 0.07528 0.46586 1.00000
  N3 N 0.49672 0.42472 0.96586 1.00000
  N4 N 0.00328 0.92472 0.53414 1.00000
  F1 F 0.23422 0.72096 0.52193 1.00000
  F2 F 0.26578 0.22096 0.97807 1.00000
  F3 F 0.76578 0.27904 0.47807 1.00000
  F4 F 0.73422 0.77904 0.02193 1.00000
  F5 F 0.99999 0.94273 0.73856 1.00000
  F6 F 0.50001 0.44273 0.76144 1.00000
  F7 F 0.00001 0.05727 0.26144 1.00000
  F8 F 0.49999 0.55727 0.23856 1.00000
  F9 F 0.77289 0.77045 0.50008 1.00000
  F10 F 0.72711 0.27045 0.99992 1.00000
  F11 F 0.22711 0.22955 0.49992 1.00000
  F12 F 0.27289 0.72955 0.00008 1.00000
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