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Sr(H2Au)3

Alexandria ALEX

Alex-ID: agm006540902 · Space group: P1 (#1)

Basic Information

Formula
Sr(H2Au)3
Alex-ID
agm006540902
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.58
ų
Cell a
5.1369
Å
Cell b
5.5426
Å
Cell c
5.2640
Å
α angle
89.21
°
β angle
110.56
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(H2Au)3
Sr
1.00 · 10.0%
H
6.00 · 60.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.1195
eV/atom
Corrected total energy
-32.1550
eV
Raw total energy
-32.1550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

Sr2(H2Au)3 H6Au SrAu5

Computed at

2025-05-27 20:39:38

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: agm006540902).

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 agm006540902
data_agm006540902
_cell_length_a     5.13694
_cell_length_b     5.54263
_cell_length_c     5.26397
_cell_angle_alpha  89.20847
_cell_angle_beta   110.56065
_cell_angle_gamma  111.34313
_cell_volume       129.58366
_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 0.22878 0.15440 0.82766 1.00000
  H1 H 0.14703 0.57351 0.71178 1.00000
  H2 H 0.15108 0.87693 0.22955 1.00000
  H3 H 0.70863 0.51726 0.98913 1.00000
  H4 H 0.39407 0.47657 0.38159 1.00000
  H5 H 0.61339 0.14299 0.59332 1.00000
  H6 H 0.80962 0.13394 0.14487 1.00000
  Au1 Au 0.42741 0.80646 0.48832 1.00000
  Au2 Au 0.77223 0.49567 0.55747 1.00000
  Au3 Au 0.74777 0.82228 0.07632 1.00000
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