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Rb4H3F2

Alexandria ALEX

Alex-ID: agm005651135 · Space group: C2/c (#15)

Basic Information

Formula
Rb4H3F2
Alex-ID
agm005651135
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
448.52
ų
Cell a
7.2375
Å
Cell b
8.5158
Å
Cell c
8.5158
Å
α angle
61.73
°
β angle
78.01
°
γ angle
78.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4H3F2
Rb
8.00 · 44.4%
H
6.00 · 33.3%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-1.2578
eV/atom
Corrected total energy
-55.5024
eV
Raw total energy
-55.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2200
eV
DOS at Fermi level
2.6937
Total magnetisation
1.9653
μB

Additional Information

Prototype ID

A2B3C4_946_spg15

Decomposition

Rb5HF4 RbH7 RbH

Computed at

2023-06-27 05:04:53.364629

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: agm005651135).

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 agm005651135
data_agm005651135
_cell_length_a     7.23749
_cell_length_b     8.51580
_cell_length_c     8.51581
_cell_angle_alpha  61.72850
_cell_angle_beta   78.01462
_cell_angle_gamma  78.01462
_cell_volume       448.51627
_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 0.50489 0.27607 0.97758 1.00000
  Rb2 Rb 0.99511 0.02242 0.72393 1.00000
  Rb3 Rb 0.49511 0.72393 0.02242 1.00000
  Rb4 Rb 0.00489 0.97758 0.27607 1.00000
  Rb5 Rb 0.02276 0.46772 0.24324 1.00000
  Rb6 Rb 0.47724 0.75676 0.53228 1.00000
  Rb7 Rb 0.97724 0.53228 0.75676 1.00000
  Rb8 Rb 0.52276 0.24324 0.46772 1.00000
  H1 H 0.19707 0.14908 0.89588 1.00000
  H2 H 0.30293 0.10412 0.85092 1.00000
  H3 H 0.80293 0.85092 0.10412 1.00000
  H4 H 0.69707 0.89588 0.14908 1.00000
  H5 H 0.75000 0.38369 0.61631 1.00000
  H6 H 0.25000 0.61631 0.38369 1.00000
  F1 F 0.73057 0.39704 0.11858 1.00000
  F2 F 0.76943 0.88142 0.60296 1.00000
  F3 F 0.26943 0.60296 0.88142 1.00000
  F4 F 0.23057 0.11858 0.39704 1.00000
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