Navigation

HEAS Data Platform · Materials Science Database

RbHfI5

Alexandria ALEX

Alex-ID: agm005754972 · Space group: C2/c (#15)

Basic Information

Formula
RbHfI5
Alex-ID
agm005754972
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
752.54
ų
Cell a
9.3773
Å
Cell b
9.3773
Å
Cell c
12.1526
Å
α angle
81.23
°
β angle
118.27
°
γ angle
125.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfI5
Rb
2.00 · 14.3%
Hf
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.0318
eV/atom
Corrected total energy
-51.7878
eV
Raw total energy
-51.7878
eV

Electronic Structure

Indirect band gap
1.9589
eV
Direct band gap
2.0067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Rb2HfI6 HfI4

Computed at

2023-07-15 01:41:42.951407

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: agm005754972).

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 agm005754972
data_agm005754972
_cell_length_a     9.37734
_cell_length_b     9.37734
_cell_length_c     12.15257
_cell_angle_alpha  81.22929
_cell_angle_beta   118.26915
_cell_angle_gamma  125.72017
_cell_volume       752.53788
_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 0.78150 0.53150 0.25000 1.00000
  Rb2 Rb 0.21850 0.46850 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  I1 I 0.75990 0.90694 0.11224 1.00000
  I2 I 0.17074 0.90086 0.52479 1.00000
  I3 I 0.70530 0.35234 0.61224 1.00000
  I4 I 0.35164 0.10164 0.25000 1.00000
  I5 I 0.87607 0.64595 0.97521 1.00000
  I6 I 0.12393 0.35405 0.02479 1.00000
  I7 I 0.64836 0.89836 0.75000 1.00000
  I8 I 0.29469 0.64766 0.38776 1.00000
  I9 I 0.82926 0.09914 0.47521 1.00000
  I10 I 0.24010 0.09306 0.88776 1.00000
Get direct link