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Rb2HF4

Alexandria ALEX

Alex-ID: agm095989286 · Space group: Pm (#6)

Basic Information

Formula
Rb2HF4
Alex-ID
agm095989286
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
147.49
ų
Cell a
3.8332
Å
Cell b
4.6715
Å
Cell c
8.2430
Å
α angle
87.74
°
β angle
89.90
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HF4
Rb
2.00 · 28.6%
H
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-2.2894
eV/atom
Corrected total energy
-26.8828
eV
Raw total energy
-26.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
7.9017
Total magnetisation
1.0437
μB

Additional Information

Prototype ID

AB2C4_137_spg10

Decomposition

RbF3 RbHF2 RbF

Computed at

2025-04-10 20:04:12

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: agm095989286).

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 agm095989286
data_agm095989286
_cell_length_a     3.83320
_cell_length_b     4.67147
_cell_length_c     8.24299
_cell_angle_alpha  87.73998
_cell_angle_beta   89.90397
_cell_angle_gamma  90.04799
_cell_volume       147.48939
_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 0.99916 0.39663 0.90852 1.00000
  Rb2 Rb 0.00216 0.54473 0.42157 1.00000
  H1 H 0.49767 0.90890 0.09562 1.00000
  F1 F 0.50290 0.38406 0.19085 1.00000
  F2 F 0.49339 0.89554 0.97006 1.00000
  F3 F 0.50359 0.92793 0.25429 1.00000
  F4 F 0.50113 0.44222 0.65909 1.00000
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