Navigation

HEAS Data Platform · Materials Science Database

Rb2HfScI6

Alexandria ALEX

Alex-ID: agm004479142 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2HfScI6
Alex-ID
agm004479142
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
398.51
ų
Cell a
8.2618
Å
Cell b
8.2618
Å
Cell c
8.2592
Å
α angle
59.99
°
β angle
59.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfScI6
I
6.00 · 60.0%
Sc
1.00 · 10.0%
Hf
1.00 · 10.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3058
eV/atom
Formation energy
-0.9148
eV/atom
Corrected total energy
-36.6686
eV
Raw total energy
-36.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5822
Total magnetisation
0.5863
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb3Sc2I9 Rb2HfI6 Hf

Computed at

2017-08-17 21:18:34

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: agm004479142).

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 agm004479142
data_agm004479142
_cell_length_a     8.26180
_cell_length_b     8.26180
_cell_length_c     8.25919
_cell_angle_alpha  59.98956
_cell_angle_beta   59.98956
_cell_angle_gamma  90.00000
_cell_volume       398.50583
_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
  I1 I 0.24838 0.24838 0.50324 1.00000
  I2 I 0.75162 0.75162 0.49676 1.00000
  I3 I 0.24828 0.24828 0.00000 1.00000
  I4 I 0.75172 0.75172 0.00000 1.00000
  I5 I 0.75172 0.24828 0.00000 1.00000
  I6 I 0.24828 0.75172 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Get direct link