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Ac(H2Au)6

Alexandria ALEX

Alex-ID: agm006118746 · Space group: R-3m (#166)

Basic Information

Formula
Ac(H2Au)6
Alex-ID
agm006118746
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.87
ų
Cell a
6.2777
Å
Cell b
6.2777
Å
Cell c
6.2777
Å
α angle
99.52
°
β angle
99.52
°
γ angle
99.52
°

Composition

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

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-63.1056
eV
Raw total energy
-63.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_93_spg166

Decomposition

H6Au AcAu6 AcAu3

Computed at

2023-07-11 08:36:11.889160

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: agm006118746).

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 agm006118746
data_agm006118746
_cell_length_a     6.27768
_cell_length_b     6.27769
_cell_length_c     6.27769
_cell_angle_alpha  99.51756
_cell_angle_beta   99.51755
_cell_angle_gamma  99.51755
_cell_volume       235.86598
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37330 0.11519 0.37321 1.00000
  H2 H 0.11519 0.37321 0.37330 1.00000
  H3 H 0.37321 0.37330 0.11519 1.00000
  H4 H 0.62670 0.88481 0.62679 1.00000
  H5 H 0.88481 0.62679 0.62670 1.00000
  H6 H 0.62679 0.62670 0.88481 1.00000
  H7 H 0.28092 0.00006 0.71904 1.00000
  H8 H 0.28096 0.71908 0.99994 1.00000
  H9 H 0.99994 0.28096 0.71908 1.00000
  H10 H 0.71908 0.99994 0.28096 1.00000
  H11 H 0.71904 0.28092 0.00006 1.00000
  H12 H 0.00006 0.71904 0.28092 1.00000
  Au1 Au 0.19153 0.19152 0.55354 1.00000
  Au2 Au 0.80848 0.44646 0.80847 1.00000
  Au3 Au 0.44646 0.80847 0.80848 1.00000
  Au4 Au 0.80847 0.80848 0.44646 1.00000
  Au5 Au 0.19152 0.55354 0.19153 1.00000
  Au6 Au 0.55354 0.19153 0.19152 1.00000
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