Navigation

HEAS Data Platform · Materials Science Database

Sr2H5Au2

Alexandria ALEX

Alex-ID: agm006444243 · Space group: I4/mcm (#140)

Basic Information

Formula
Sr2H5Au2
Alex-ID
agm006444243
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
246.56
ų
Cell a
8.6139
Å
Cell b
8.6139
Å
Cell c
8.6139
Å
α angle
141.43
°
β angle
141.43
°
γ angle
55.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2H5Au2
Sr
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-59.6813
eV
Raw total energy
-59.6813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
4.0712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Sr2(H2Au)3 SrH2 SrAu2

Computed at

2024-03-03 23:12:10.530574

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: agm006444243).

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 agm006444243
data_agm006444243
_cell_length_a     8.61386
_cell_length_b     8.61386
_cell_length_c     8.61386
_cell_angle_alpha  141.43015
_cell_angle_beta   141.43172
_cell_angle_gamma  55.68693
_cell_volume       246.56315
_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 0.07376 0.50000 0.57376 1.00000
  Sr2 Sr 0.57376 0.00000 0.57376 1.00000
  Sr3 Sr 0.32380 0.74999 0.57379 1.00000
  Sr4 Sr 0.82380 0.25001 0.57382 1.00000
  H1 H 0.18080 0.10675 0.52359 1.00000
  H2 H 0.41685 0.89325 0.07405 1.00000
  H3 H 0.68080 0.15721 0.07405 1.00000
  H4 H 0.91685 0.84279 0.52359 1.00000
  H5 H 0.96694 0.34289 0.07362 1.00000
  H6 H 0.73073 0.65711 0.62405 1.00000
  H7 H 0.46694 0.39332 0.62405 1.00000
  H8 H 0.23073 0.60668 0.07362 1.00000
  H9 H 0.82359 0.75043 0.07402 1.00000
  H10 H 0.32359 0.24957 0.07316 1.00000
  Au1 Au 0.69586 0.62212 0.07380 1.00000
  Au2 Au 0.45168 0.37788 0.07373 1.00000
  Au3 Au 0.19586 0.12206 0.07373 1.00000
  Au4 Au 0.95168 0.87794 0.07380 1.00000
Get direct link