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Re2H7Au

Alexandria ALEX

Alex-ID: agm006201054 · Space group: R-3m (#166)

Basic Information

Formula
Re2H7Au
Alex-ID
agm006201054
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.28
ų
Cell a
14.9336
Å
Cell b
3.3842
Å
Cell c
3.3360
Å
α angle
60.24
°
β angle
83.35
°
γ angle
37.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2H7Au
Re
2.00 · 20.0%
Au
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.4408
eV/atom
Formation energy
0.4182
eV/atom
Corrected total energy
-46.6700
eV
Raw total energy
-46.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
2.6670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

Re8H H6Au H2

Computed at

2023-12-02 11:14:36

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: agm006201054).

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 agm006201054
data_agm006201054
_cell_length_a     14.93361
_cell_length_b     3.38420
_cell_length_c     3.33600
_cell_angle_alpha  60.24342
_cell_angle_beta   83.34926
_cell_angle_gamma  37.32905
_cell_volume       75.28174
_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 0.73152 0.50095 0.88200 1.00000
  Re2 Re 0.26848 0.49905 0.11800 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.34771 0.65879 0.24942 1.00000
  H3 H 0.64943 0.35276 0.25100 1.00000
  H4 H 0.35057 0.64724 0.74900 1.00000
  H5 H 0.64238 0.87717 0.24071 1.00000
  H6 H 0.35762 0.12283 0.75929 1.00000
  H7 H 0.65229 0.34121 0.75058 1.00000
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