Navigation

HEAS Data Platform · Materials Science Database

Rb(NF3)2

Alexandria ALEX

Alex-ID: agm005687716 · Space group: C2/c (#15)

Basic Information

Formula
Rb(NF3)2
Alex-ID
agm005687716
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
395.52
ų
Cell a
7.6126
Å
Cell b
8.3850
Å
Cell c
7.6126
Å
α angle
64.45
°
β angle
79.03
°
γ angle
64.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(NF3)2
Rb
2.00 · 11.1%
N
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-1.0792
eV/atom
Corrected total energy
-70.2177
eV
Raw total energy
-70.2177
eV

Electronic Structure

Indirect band gap
0.1280
eV
Direct band gap
0.1281
eV
DOS at Fermi level
6.9604
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_1514_spg15

Decomposition

RbN4F NF3 RbF

Computed at

2023-07-09 02:15:20.816494

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: agm005687716).

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 agm005687716
data_agm005687716
_cell_length_a     7.61258
_cell_length_b     8.38499
_cell_length_c     7.61258
_cell_angle_alpha  64.44975
_cell_angle_beta   79.03148
_cell_angle_gamma  64.44973
_cell_volume       395.52352
_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 0.89423 0.75000 0.10577 1.00000
  Rb2 Rb 0.10577 0.25000 0.89423 1.00000
  N1 N 0.37961 0.72204 0.28668 1.00000
  N2 N 0.71332 0.77796 0.62039 1.00000
  N3 N 0.62039 0.27796 0.71332 1.00000
  N4 N 0.28668 0.22204 0.37961 1.00000
  F1 F 0.25500 0.36743 0.44183 1.00000
  F2 F 0.55817 0.13257 0.74500 1.00000
  F3 F 0.74500 0.63257 0.55817 1.00000
  F4 F 0.44183 0.86743 0.25500 1.00000
  F5 F 0.17293 0.12961 0.50847 1.00000
  F6 F 0.49153 0.37039 0.82707 1.00000
  F7 F 0.82707 0.87039 0.49153 1.00000
  F8 F 0.50847 0.62961 0.17293 1.00000
  F9 F 0.16537 0.87295 0.12179 1.00000
  F10 F 0.87821 0.62705 0.83463 1.00000
  F11 F 0.83463 0.12705 0.87821 1.00000
  F12 F 0.12179 0.37295 0.16537 1.00000
Get direct link