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SrH6Au

Alexandria ALEX

Alex-ID: agm078613451 · Space group: P-1 (#2)

Basic Information

Formula
SrH6Au
Alex-ID
agm078613451
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.65
ų
Cell a
4.5142
Å
Cell b
5.5242
Å
Cell c
4.9089
Å
α angle
122.30
°
β angle
90.92
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH6Au
Sr
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-26.0063
eV
Raw total energy
-26.0063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1129_spg1

Decomposition

Sr2(H2Au)3 SrH10 H2

Computed at

2025-06-26 18:44:18

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: agm078613451).

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 agm078613451
data_agm078613451
_cell_length_a     4.51423
_cell_length_b     5.52423
_cell_length_c     4.90885
_cell_angle_alpha  122.29511
_cell_angle_beta   90.91676
_cell_angle_gamma  80.42656
_cell_volume       101.64671
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.03658 0.81034 0.10046 1.00000
  H2 H 0.96342 0.18966 0.89954 1.00000
  H3 H 0.76418 0.43497 0.47025 1.00000
  H4 H 0.23582 0.56503 0.52975 1.00000
  H5 H 0.27287 0.45614 0.58983 1.00000
  H6 H 0.72713 0.54386 0.41017 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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