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Rb2HfBrCl5

Alexandria ALEX

Alex-ID: agm005167758 · Space group: I4mm (#107)

Basic Information

Formula
Rb2HfBrCl5
Alex-ID
agm005167758
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
291.92
ų
Cell a
7.4521
Å
Cell b
7.4521
Å
Cell c
7.4521
Å
α angle
89.72
°
β angle
120.16
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfBrCl5
Rb
2.00 · 22.2%
Hf
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.2591
eV/atom
Corrected total energy
-40.1630
eV
Raw total energy
-40.1630
eV

Electronic Structure

Indirect band gap
3.7599
eV
Direct band gap
3.7650
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Rb2HfCl6 Rb2HfBr6

Computed at

2023-01-21 10:20:02.589597

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: agm005167758).

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 agm005167758
data_agm005167758
_cell_length_a     7.45210
_cell_length_b     7.45210
_cell_length_c     7.45210
_cell_angle_alpha  89.72208
_cell_angle_beta   120.16059
_cell_angle_gamma  120.16059
_cell_volume       291.91763
_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 0.25214 0.75214 1.00000
  Rb2 Rb 0.50000 0.75214 0.25214 1.00000
  Hf1 Hf 0.00000 0.00340 0.00340 1.00000
  Br1 Br 0.00000 0.75286 0.75286 1.00000
  Cl1 Cl 0.46770 0.23478 0.23478 1.00000
  Cl2 Cl 0.53230 0.76708 0.76708 1.00000
  Cl3 Cl 0.00000 0.76708 0.23478 1.00000
  Cl4 Cl 0.00000 0.23478 0.76708 1.00000
  Cl5 Cl 1.00000 0.23578 0.23578 1.00000
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