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Sr(H2Au)4

Alexandria ALEX

Alex-ID: agm007339150 · Space group: C2 (#5)

Basic Information

Formula
Sr(H2Au)4
Alex-ID
agm007339150
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
162.14
ų
Cell a
6.8425
Å
Cell b
6.2167
Å
Cell c
6.2020
Å
α angle
69.04
°
β angle
128.33
°
γ angle
128.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H2Au)4
Sr
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.0264
eV/atom
Corrected total energy
-41.0596
eV
Raw total energy
-41.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5108
eV
DOS at Fermi level
0.4787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

Sr2(H2Au)3 H6Au SrAu5

Computed at

2025-05-28 04:17:19

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: agm007339150).

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 agm007339150
data_agm007339150
_cell_length_a     6.84249
_cell_length_b     6.21668
_cell_length_c     6.20204
_cell_angle_alpha  69.03976
_cell_angle_beta   128.32536
_cell_angle_gamma  128.35393
_cell_volume       162.14496
_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 0.50350 0.31192 0.69106 1.00000
  H1 H 0.20166 0.74401 0.73787 1.00000
  H2 H 0.79790 0.26277 0.25705 1.00000
  H3 H 0.75215 0.67347 0.35066 1.00000
  H4 H 0.24598 0.64898 0.32506 1.00000
  H5 H 0.29740 0.34924 0.89087 1.00000
  H6 H 0.91249 0.83824 0.75691 1.00000
  H7 H 0.08807 0.24136 0.16408 1.00000
  H8 H 0.70234 0.10614 0.65189 1.00000
  Au1 Au 0.00040 0.04099 0.95941 1.00000
  Au2 Au 0.53515 0.98059 0.32235 1.00000
  Au3 Au 0.99988 0.62595 0.37443 1.00000
  Au4 Au 0.46308 0.67632 0.01837 1.00000
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