Navigation

HEAS Data Platform · Materials Science Database

Rb2HfBr5F

Alexandria ALEX

Alex-ID: agm005167678 · Space group: I4mm (#107)

Basic Information

Formula
Rb2HfBr5F
Alex-ID
agm005167678
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
317.58
ų
Cell a
7.6002
Å
Cell b
7.6002
Å
Cell c
7.6002
Å
α angle
92.81
°
β angle
118.39
°
γ angle
118.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfBr5F
Rb
2.00 · 22.2%
Hf
1.00 · 11.1%
Br
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.9810
eV/atom
Corrected total energy
-39.5027
eV
Raw total energy
-39.5027
eV

Electronic Structure

Indirect band gap
3.1902
eV
Direct band gap
3.2092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

RbHfF5 Rb2HfBr6 RbBr

Computed at

2023-01-20 22:22:34.010949

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: agm005167678).

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 agm005167678
data_agm005167678
_cell_length_a     7.60022
_cell_length_b     7.60022
_cell_length_c     7.60022
_cell_angle_alpha  92.81426
_cell_angle_beta   118.38871
_cell_angle_gamma  118.38871
_cell_volume       317.57534
_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 0.50000 0.24338 0.74338 1.00000
  Rb2 Rb 0.50000 0.74338 0.24338 1.00000
  Hf1 Hf 0.00000 0.99092 0.99092 1.00000
  Br1 Br 0.47957 0.23301 0.23301 1.00000
  Br2 Br 0.52043 0.75343 0.75343 1.00000
  Br3 Br 1.00000 0.75343 0.23301 1.00000
  Br4 Br 1.00000 0.23301 0.75343 1.00000
  Br5 Br 0.00000 0.24356 0.24356 1.00000
  F1 F 0.00000 0.80592 0.80592 1.00000
Get direct link