Navigation

HEAS Data Platform · Materials Science Database

ReH2F6

Alexandria ALEX

Alex-ID: agm005759229 · Space group: P2_1/c (#14)

Basic Information

Formula
ReH2F6
Alex-ID
agm005759229
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
231.52
ų
Cell a
5.1407
Å
Cell b
5.5638
Å
Cell c
8.2182
Å
α angle
90.00
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReH2F6
Re
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-2.0656
eV/atom
Corrected total energy
-92.0825
eV
Raw total energy
-92.0825
eV

Electronic Structure

Indirect band gap
1.1883
eV
Direct band gap
1.2017
eV
DOS at Fermi level
-0.0169
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_1208_spg14

Decomposition

HF Re ReF6

Computed at

2023-07-07 08:25:06.207732

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: agm005759229).

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 agm005759229
data_agm005759229
_cell_length_a     5.14070
_cell_length_b     5.56379
_cell_length_c     8.21818
_cell_angle_alpha  90.00001
_cell_angle_beta   99.94450
_cell_angle_gamma  89.99998
_cell_volume       231.52294
_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 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  H1 H 0.12084 0.84728 0.82343 1.00000
  H2 H 0.37916 0.34728 0.67657 1.00000
  H3 H 0.62084 0.65272 0.32343 1.00000
  H4 H 0.87916 0.15272 0.17657 1.00000
  F1 F 0.05725 0.09529 0.27005 1.00000
  F2 F 0.18362 0.30639 0.58435 1.00000
  F3 F 0.17310 0.32138 0.94921 1.00000
  F4 F 0.32690 0.82138 0.55079 1.00000
  F5 F 0.31638 0.80639 0.91565 1.00000
  F6 F 0.44275 0.59529 0.22995 1.00000
  F7 F 0.94275 0.90471 0.72995 1.00000
  F8 F 0.81638 0.69361 0.41565 1.00000
  F9 F 0.82690 0.67862 0.05079 1.00000
  F10 F 0.67310 0.17862 0.44921 1.00000
  F11 F 0.68362 0.19361 0.08435 1.00000
  F12 F 0.55725 0.40471 0.77005 1.00000
Get direct link