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Rb2HfI5Br

Alexandria ALEX

Alex-ID: agm005167740 · Space group: I4mm (#107)

Basic Information

Formula
Rb2HfI5Br
Alex-ID
agm005167740
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
398.32
ų
Cell a
8.2097
Å
Cell b
8.2097
Å
Cell c
8.2097
Å
α angle
92.17
°
β angle
118.75
°
γ angle
118.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfI5Br
Rb
2.00 · 22.2%
Hf
1.00 · 11.1%
I
5.00 · 55.6%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.2636
eV/atom
Corrected total energy
-32.6846
eV
Raw total energy
-32.6846
eV

Electronic Structure

Indirect band gap
2.1042
eV
Direct band gap
2.1261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Rb2HfBr6 Rb2HfI6

Computed at

2023-01-21 05:26:25.202448

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: agm005167740).

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 agm005167740
data_agm005167740
_cell_length_a     8.20967
_cell_length_b     8.20967
_cell_length_c     8.20967
_cell_angle_alpha  92.17199
_cell_angle_beta   118.75403
_cell_angle_gamma  118.75403
_cell_volume       398.31567
_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 0.24847 0.74847 1.00000
  Rb2 Rb 0.50000 0.74847 0.24847 1.00000
  Hf1 Hf 1.00000 0.99472 0.99472 1.00000
  I1 I 0.48478 0.24123 0.24123 1.00000
  I2 I 0.51522 0.75644 0.75644 1.00000
  I3 I 0.00000 0.75644 0.24123 1.00000
  I4 I 0.00000 0.24123 0.75644 1.00000
  I5 I 1.00000 0.24572 0.24572 1.00000
  Br1 Br 0.00000 0.76733 0.76733 1.00000
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