Navigation

HEAS Data Platform · Materials Science Database

Re2H8S

Alexandria ALEX

Alex-ID: agm005963575 · Space group: C2/m (#12)

Basic Information

Formula
Re2H8S
Alex-ID
agm005963575
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.52
ų
Cell a
4.9872
Å
Cell b
4.9872
Å
Cell c
6.7060
Å
α angle
94.25
°
β angle
94.25
°
γ angle
111.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2H8S
Re
2.00 · 18.2%
H
8.00 · 72.7%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.1231
eV/atom
Corrected total energy
-53.5874
eV
Raw total energy
-52.9239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1012
eV
DOS at Fermi level
1.2020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1138_spg12

Decomposition

H3S Re8H H2

Computed at

2023-07-11 12:26:36.862709

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: agm005963575).

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 agm005963575
data_agm005963575
_cell_length_a     4.98725
_cell_length_b     4.98725
_cell_length_c     6.70604
_cell_angle_alpha  94.25399
_cell_angle_beta   94.25399
_cell_angle_gamma  111.78812
_cell_volume       153.52013
_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 0.91696 0.91696 0.31249 1.00000
  Re2 Re 0.08304 0.08304 0.68751 1.00000
  H1 H 0.06105 0.40309 0.70226 1.00000
  H2 H 0.59691 0.93895 0.29774 1.00000
  H3 H 0.77311 0.77311 0.53035 1.00000
  H4 H 0.22689 0.22689 0.46965 1.00000
  H5 H 0.40309 0.06105 0.70226 1.00000
  H6 H 0.93895 0.59691 0.29774 1.00000
  H7 H 0.61993 0.61993 0.25135 1.00000
  H8 H 0.38007 0.38007 0.74865 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link