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Ba(H2Au)6

Alexandria ALEX

Alex-ID: agm006118740 · Space group: R-3m (#166)

Basic Information

Formula
Ba(H2Au)6
Alex-ID
agm006118740
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.96
ų
Cell a
6.2923
Å
Cell b
6.2923
Å
Cell c
6.2923
Å
α angle
99.73
°
β angle
99.73
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H2Au)6
Ba
1.00 · 5.3%
H
12.00 · 63.2%
Au
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-60.5012
eV
Raw total energy
-60.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2822
eV
DOS at Fermi level
1.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_93_spg166

Decomposition

Ba2(H2Au)3 H6Au BaAu5

Computed at

2023-07-11 08:32:44.451704

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: agm006118740).

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 agm006118740
data_agm006118740
_cell_length_a     6.29228
_cell_length_b     6.29228
_cell_length_c     6.29229
_cell_angle_alpha  99.72848
_cell_angle_beta   99.72841
_cell_angle_gamma  99.72831
_cell_volume       236.95958
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40095 0.13739 0.40096 1.00000
  H2 H 0.13739 0.40096 0.40094 1.00000
  H3 H 0.40096 0.40094 0.13739 1.00000
  H4 H 0.59905 0.86261 0.59904 1.00000
  H5 H 0.86261 0.59904 0.59906 1.00000
  H6 H 0.59904 0.59906 0.86261 1.00000
  H7 H 0.29142 0.99996 0.70849 1.00000
  H8 H 0.29151 0.70857 0.00004 1.00000
  H9 H 0.00004 0.29151 0.70858 1.00000
  H10 H 0.70858 0.00004 0.29151 1.00000
  H11 H 0.70849 0.29143 0.99996 1.00000
  H12 H 0.99996 0.70849 0.29142 1.00000
  Au1 Au 0.20569 0.20571 0.56347 1.00000
  Au2 Au 0.79429 0.43653 0.79431 1.00000
  Au3 Au 0.43653 0.79431 0.79429 1.00000
  Au4 Au 0.79431 0.79429 0.43653 1.00000
  Au5 Au 0.20571 0.56347 0.20569 1.00000
  Au6 Au 0.56347 0.20569 0.20571 1.00000
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