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Ac(HAu3)2

Alexandria ALEX

Alex-ID: agm005773442 · Space group: Immm (#71)

Basic Information

Formula
Ac(HAu3)2
Alex-ID
agm005773442
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.60
ų
Cell a
4.8185
Å
Cell b
6.3516
Å
Cell c
6.3515
Å
α angle
92.20
°
β angle
67.71
°
γ angle
67.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HAu3)2
Ac
1.00 · 11.1%
H
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-32.8636
eV
Raw total energy
-32.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2417_spg71

Decomposition

H6Au AcAu6 AcAu3

Computed at

2023-07-07 07:23:21.596711

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: agm005773442).

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 agm005773442
data_agm005773442
_cell_length_a     4.81855
_cell_length_b     6.35155
_cell_length_c     6.35155
_cell_angle_alpha  92.20037
_cell_angle_beta   67.70776
_cell_angle_gamma  67.70787
_cell_volume       162.60343
_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 0.35474 0.14674 0.14674 1.00000
  H2 H 0.64526 0.85326 0.85326 1.00000
  Au1 Au 0.19594 0.46570 0.14357 1.00000
  Au2 Au 0.80406 0.85643 0.53430 1.00000
  Au3 Au 0.80406 0.53430 0.85643 1.00000
  Au4 Au 0.50000 0.65263 0.34737 1.00000
  Au5 Au 0.19594 0.14357 0.46570 1.00000
  Au6 Au 0.50000 0.34737 0.65263 1.00000
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