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H9Au

Alexandria ALEX

Alex-ID: agm006198699 · Space group: I4/mmm (#139)

Basic Information

Formula
H9Au
Alex-ID
agm006198699
Elements
2
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
56.77
ų
Cell a
4.3566
Å
Cell b
4.3606
Å
Cell c
4.2318
Å
α angle
60.91
°
β angle
61.03
°
γ angle
58.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Au
Au
1.00 · 10.0%
H
9.00 · 90.0%

Energy & Stability

Energy above hull
0.7787
eV/atom
Formation energy
0.7588
eV/atom
Corrected total energy
-24.8467
eV
Raw total energy
-24.8467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
1.1209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_21_spg225

Decomposition

H6Au H2

Computed at

2024-02-07 00:01:00

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: agm006198699).

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 agm006198699
data_agm006198699
_cell_length_a     4.35660
_cell_length_b     4.36056
_cell_length_c     4.23185
_cell_angle_alpha  60.90995
_cell_angle_beta   61.03100
_cell_angle_gamma  58.09938
_cell_volume       56.77057
_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
  Au1 Au 0.99995 1.00000 0.00003 1.00000
  H1 H 0.75024 0.74997 0.74999 1.00000
  H2 H 0.24990 0.25003 0.24994 1.00000
  H3 H 0.50001 0.50005 0.49999 1.00000
  H4 H 0.28588 0.71412 0.28580 1.00000
  H5 H 0.71537 0.28463 0.28456 1.00000
  H6 H 0.28461 0.71536 0.71545 1.00000
  H7 H 0.73872 0.73874 0.26125 1.00000
  H8 H 0.26123 0.26123 0.73879 1.00000
  H9 H 0.71408 0.28588 0.71420 1.00000
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