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RbHfInCl6

Alexandria ALEX

Alex-ID: agm079372159 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
RbHfInCl6
Alex-ID
agm079372159
Elements
4
Sites
9
Space group
F-43m (#216)
Crystal system
cubic
Volume
271.66
ų
Cell a
7.2697
Å
Cell b
7.2697
Å
Cell c
7.2697
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfInCl6
Rb
1.00 · 11.1%
Hf
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-2.0979
eV/atom
Corrected total energy
-40.0951
eV
Raw total energy
-40.0951
eV

Electronic Structure

Indirect band gap
3.9506
eV
Direct band gap
4.0250
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_59_spg216

Decomposition

Hf(InCl3)2 Rb2HfCl6

Computed at

2025-02-01 22:57:38

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: agm079372159).

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 agm079372159
data_agm079372159
_cell_length_a     7.26966
_cell_length_b     7.26966
_cell_length_c     7.26966
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       271.66058
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.75000 0.75000 0.75000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.51081 0.51081 0.98919 1.00000
  Cl2 Cl 0.98919 0.98919 0.51081 1.00000
  Cl3 Cl 0.98919 0.51081 0.98919 1.00000
  Cl4 Cl 0.51081 0.98919 0.51081 1.00000
  Cl5 Cl 0.98919 0.51081 0.51081 1.00000
  Cl6 Cl 0.51081 0.98919 0.98919 1.00000
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