Navigation

HEAS Data Platform · Materials Science Database

Rb2HF

Alexandria ALEX

Alex-ID: agm070944019 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb2HF
Alex-ID
agm070944019
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
404.63
ų
Cell a
4.1394
Å
Cell b
5.8590
Å
Cell c
16.6839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HF
Rb
8.00 · 50.0%
H
4.00 · 25.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.5600
eV/atom
Corrected total energy
-51.3411
eV
Raw total energy
-51.3411
eV

Electronic Structure

Indirect band gap
3.5520
eV
Direct band gap
3.8280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_812_spg62

Decomposition

Rb5HF4 RbH

Computed at

2024-11-07 17:12:33.896008

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: agm070944019).

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 agm070944019
data_agm070944019
_cell_length_a     4.13939
_cell_length_b     5.85904
_cell_length_c     16.68393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.63248
_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 0.75000 0.25131 0.93244 1.00000
  Rb2 Rb 0.75000 0.24869 0.43244 1.00000
  Rb3 Rb 0.25000 0.75131 0.56756 1.00000
  Rb4 Rb 0.25000 0.74869 0.06756 1.00000
  Rb5 Rb 0.25000 0.75284 0.80822 1.00000
  Rb6 Rb 0.25000 0.74716 0.30822 1.00000
  Rb7 Rb 0.75000 0.24716 0.19178 1.00000
  Rb8 Rb 0.75000 0.25284 0.69178 1.00000
  H1 H 0.25000 0.24870 0.06448 1.00000
  H2 H 0.25000 0.25130 0.56448 1.00000
  H3 H 0.75000 0.74870 0.43552 1.00000
  H4 H 0.75000 0.75130 0.93552 1.00000
  F1 F 0.75000 0.75338 0.68906 1.00000
  F2 F 0.75000 0.74662 0.18906 1.00000
  F3 F 0.25000 0.25338 0.81094 1.00000
  F4 F 0.25000 0.24662 0.31094 1.00000
Get direct link