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Ag(HgAu3)2

Alexandria ALEX

Alex-ID: agm005674292 · Space group: C2/m (#12)

Basic Information

Formula
Ag(HgAu3)2
Alex-ID
agm005674292
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.38
ų
Cell a
5.8079
Å
Cell b
8.3508
Å
Cell c
8.3508
Å
α angle
117.86
°
β angle
96.84
°
γ angle
96.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(HgAu3)2
Ag
2.00 · 11.1%
Hg
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-45.1259
eV
Raw total energy
-45.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

AgAu6 Hg

Computed at

2023-07-06 10:41:08.608358

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: agm005674292).

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 agm005674292
data_agm005674292
_cell_length_a     5.80790
_cell_length_b     8.35080
_cell_length_c     8.35080
_cell_angle_alpha  117.86377
_cell_angle_beta   96.84499
_cell_angle_gamma  96.84501
_cell_volume       348.38190
_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
  Ag1 Ag 0.25000 0.25000 0.75000 1.00000
  Ag2 Ag 0.75000 0.75000 0.25000 1.00000
  Hg1 Hg 0.49997 0.65984 0.84021 1.00000
  Hg2 Hg 0.00003 0.15979 0.34016 1.00000
  Hg3 Hg 0.50003 0.34016 0.15979 1.00000
  Hg4 Hg 0.99997 0.84021 0.65984 1.00000
  Au1 Au 0.49532 0.67053 0.49438 1.00000
  Au2 Au 0.00468 0.50562 0.32947 1.00000
  Au3 Au 0.50468 0.32947 0.50562 1.00000
  Au4 Au 0.99532 0.49438 0.67053 1.00000
  Au5 Au 0.25793 0.91579 0.41583 1.00000
  Au6 Au 0.24207 0.58417 0.08421 1.00000
  Au7 Au 0.74207 0.08421 0.58417 1.00000
  Au8 Au 0.75793 0.41583 0.91579 1.00000
  Au9 Au 0.00469 0.82942 0.00560 1.00000
  Au10 Au 0.49531 0.99440 0.17058 1.00000
  Au11 Au 0.99531 0.17058 0.99440 1.00000
  Au12 Au 0.50469 0.00560 0.82942 1.00000
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