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AcHg3Au

Alexandria ALEX

Alex-ID: agm005725870 · Space group: Pmmn (#59)

Basic Information

Formula
AcHg3Au
Alex-ID
agm005725870
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
261.84
ų
Cell a
5.3710
Å
Cell b
6.9979
Å
Cell c
6.9664
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHg3Au
Ac
2.00 · 20.0%
Hg
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-20.6153
eV
Raw total energy
-20.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.2572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5310_spg31

Decomposition

AcHg3 AcAu2 Hg

Computed at

2023-07-02 21:59:49.839807

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: agm005725870).

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 agm005725870
data_agm005725870
_cell_length_a     5.37098
_cell_length_b     6.99789
_cell_length_c     6.96640
_cell_angle_alpha  90.00022
_cell_angle_beta   90.04770
_cell_angle_gamma  90.00003
_cell_volume       261.83584
_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 0.76756 0.94762 0.00333 1.00000
  Ac2 Ac 0.26675 0.44762 0.55726 1.00000
  Hg1 Hg 0.76767 0.44762 0.22500 1.00000
  Hg2 Hg 0.26665 0.94761 0.33559 1.00000
  Hg3 Hg 0.76669 0.15094 0.53146 1.00000
  Hg4 Hg 0.76669 0.74429 0.53146 1.00000
  Hg5 Hg 0.26762 0.65094 0.02913 1.00000
  Hg6 Hg 0.26762 0.24429 0.02913 1.00000
  Au1 Au 0.76696 0.44762 0.82447 1.00000
  Au2 Au 0.26735 0.94762 0.73612 1.00000
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