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SrReH6Au

Alexandria ALEX

Alex-ID: agm007118992 · Space group: P1 (#1)

Basic Information

Formula
SrReH6Au
Alex-ID
agm007118992
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.53
ų
Cell a
4.9880
Å
Cell b
4.9867
Å
Cell c
4.8792
Å
α angle
89.58
°
β angle
98.43
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReH6Au
Sr
1.00 · 11.1%
Re
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-38.4989
eV
Raw total energy
-38.4989
eV

Electronic Structure

Indirect band gap
0.2759
eV
Direct band gap
0.3711
eV
DOS at Fermi level
0.2427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_149_spg1

Decomposition

SrReH9 SrAu5 SrAu2 Re

Computed at

2024-03-26 06:55:04.581577

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: agm007118992).

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 agm007118992
data_agm007118992
_cell_length_a     4.98804
_cell_length_b     4.98668
_cell_length_c     4.87920
_cell_angle_alpha  89.58259
_cell_angle_beta   98.43080
_cell_angle_gamma  119.17643
_cell_volume       104.53080
_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
  Sr1 Sr 0.87012 0.70934 0.16778 1.00000
  Re1 Re 0.13584 0.33997 0.72112 1.00000
  H1 H 0.30166 0.21990 0.98959 1.00000
  H2 H 0.25899 0.67098 0.53932 1.00000
  H3 H 0.91691 0.22125 0.97430 1.00000
  H4 H 0.32437 0.65130 0.97038 1.00000
  H5 H 0.93611 0.94809 0.66922 1.00000
  H6 H 0.02678 0.24868 0.37281 1.00000
  Au1 Au 0.53865 0.17283 0.61456 1.00000
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