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Ac6HgAu5

Alexandria ALEX

Alex-ID: agm006106567 · Space group: Immm (#71)

Basic Information

Formula
Ac6HgAu5
Alex-ID
agm006106567
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.10
ų
Cell a
5.5650
Å
Cell b
9.6268
Å
Cell c
9.6268
Å
α angle
119.78
°
β angle
106.87
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6HgAu5
Ac
6.00 · 50.0%
Au
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.7221
eV/atom
Corrected total energy
-50.0631
eV
Raw total energy
-50.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

AcHg AcAu

Computed at

2023-09-16 02:18:19.557549

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: agm006106567).

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 agm006106567
data_agm006106567
_cell_length_a     5.56501
_cell_length_b     9.62685
_cell_length_c     9.62683
_cell_angle_alpha  119.78398
_cell_angle_beta   106.87121
_cell_angle_gamma  106.87117
_cell_volume       365.09509
_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 0.25396 0.08404 0.42398 1.00000
  Ac2 Ac 0.74604 0.57602 0.91596 1.00000
  Ac3 Ac 0.75848 0.25833 0.25833 1.00000
  Ac4 Ac 0.24152 0.74167 0.74167 1.00000
  Ac5 Ac 0.25396 0.42398 0.08404 1.00000
  Ac6 Ac 0.74604 0.91596 0.57602 1.00000
  Au1 Au 0.50000 0.16024 0.83977 1.00000
  Au2 Au 0.00000 0.33300 0.66700 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 1.00000 0.66700 0.33300 1.00000
  Au5 Au 0.50000 0.83976 0.16023 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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