Navigation

HEAS Data Platform · Materials Science Database

ReH6I

Alexandria ALEX

Alex-ID: agm079489953 · Space group: P1 (#1)

Basic Information

Formula
ReH6I
Alex-ID
agm079489953
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.43
ų
Cell a
5.4844
Å
Cell b
5.4645
Å
Cell c
5.1933
Å
α angle
110.90
°
β angle
110.93
°
γ angle
97.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReH6I
Re
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
0.1468
eV/atom
Corrected total energy
-32.2620
eV
Raw total energy
-32.2620
eV

Electronic Structure

Indirect band gap
1.5145
eV
Direct band gap
1.6977
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_453_spg2

Decomposition

H6I Re8H ReI3

Computed at

2025-06-27 10:57:36

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: agm079489953).

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 agm079489953
data_agm079489953
_cell_length_a     5.48441
_cell_length_b     5.46454
_cell_length_c     5.19329
_cell_angle_alpha  110.90218
_cell_angle_beta   110.92651
_cell_angle_gamma  97.86745
_cell_volume       129.42825
_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
  Re1 Re 0.99596 0.74588 0.47679 1.00000
  H1 H 0.28732 0.02143 0.61312 1.00000
  H2 H 0.83701 0.41182 0.26119 1.00000
  H3 H 0.20677 0.60331 0.36062 1.00000
  H4 H 0.87669 0.97494 0.37598 1.00000
  H5 H 0.28581 0.02076 0.79683 1.00000
  H6 H 0.65918 0.61272 0.26879 1.00000
  I1 I 0.85126 0.60914 0.84668 1.00000
Get direct link