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Ac2H5Au3

Alexandria ALEX

Alex-ID: agm006350174 · Space group: C2/c (#15)

Basic Information

Formula
Ac2H5Au3
Alex-ID
agm006350174
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.93
ų
Cell a
8.6914
Å
Cell b
8.6914
Å
Cell c
6.3040
Å
α angle
70.26
°
β angle
70.26
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5Au3
Ac
4.00 · 20.0%
H
10.00 · 50.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.4474
eV/atom
Corrected total energy
-77.4435
eV
Raw total energy
-77.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2742
eV
DOS at Fermi level
3.2589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_670_spg15

Decomposition

H6Au AcH3 AcAu3

Computed at

2024-02-24 13:50:05

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: agm006350174).

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 agm006350174
data_agm006350174
_cell_length_a     8.69141
_cell_length_b     8.69141
_cell_length_c     6.30403
_cell_angle_alpha  70.26128
_cell_angle_beta   70.26128
_cell_angle_gamma  117.92503
_cell_volume       317.92882
_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 0.08408 0.40461 0.76558 1.00000
  Ac2 Ac 0.91592 0.59539 0.23442 1.00000
  Ac3 Ac 0.59539 0.91592 0.73442 1.00000
  Ac4 Ac 0.40461 0.08408 0.26558 1.00000
  H1 H 0.57275 0.42725 0.75000 1.00000
  H2 H 0.42725 0.57275 0.25000 1.00000
  H3 H 0.77387 0.22613 0.25000 1.00000
  H4 H 0.24256 0.75744 0.25000 1.00000
  H5 H 0.22613 0.77387 0.75000 1.00000
  H6 H 0.75744 0.24256 0.75000 1.00000
  H7 H 0.44655 0.78201 0.49622 1.00000
  H8 H 0.55345 0.21799 0.50378 1.00000
  H9 H 0.21799 0.55345 0.00378 1.00000
  H10 H 0.78201 0.44655 0.99622 1.00000
  Au1 Au 0.99909 0.00091 0.25000 1.00000
  Au2 Au 0.00091 0.99909 0.75000 1.00000
  Au3 Au 0.78746 0.62842 0.75761 1.00000
  Au4 Au 0.21254 0.37158 0.24239 1.00000
  Au5 Au 0.37158 0.21254 0.74239 1.00000
  Au6 Au 0.62842 0.78746 0.25761 1.00000
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