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AgHgAu5

Alexandria ALEX

Alex-ID: agm005752194 · Space group: C2/c (#15)

Basic Information

Formula
AgHgAu5
Alex-ID
agm005752194
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
268.72
ų
Cell a
5.6485
Å
Cell b
7.9599
Å
Cell c
7.2268
Å
α angle
123.42
°
β angle
96.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgAu5
Ag
2.00 · 14.3%
Hg
2.00 · 14.3%
Au
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-38.4527
eV
Raw total energy
-38.4527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
3.3799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_515_spg15

Decomposition

AgAu6 Hg AgAu

Computed at

2023-07-13 19:14:28.971153

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: agm005752194).

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 agm005752194
data_agm005752194
_cell_length_a     5.64847
_cell_length_b     7.95989
_cell_length_c     7.22680
_cell_angle_alpha  123.41647
_cell_angle_beta   96.48096
_cell_angle_gamma  90.00000
_cell_volume       268.72114
_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 0.75000 0.25960 0.50000 1.00000
  Ag2 Ag 0.25000 0.74040 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.52995 0.78396 0.88357 1.00000
  Au2 Au 0.35023 0.95775 0.29562 1.00000
  Au3 Au 0.02995 0.59961 0.88357 1.00000
  Au4 Au 0.75000 0.61255 0.50000 1.00000
  Au5 Au 0.14977 0.16213 0.70438 1.00000
  Au6 Au 0.85023 0.83787 0.29562 1.00000
  Au7 Au 0.25000 0.38745 0.50000 1.00000
  Au8 Au 0.97005 0.40039 0.11643 1.00000
  Au9 Au 0.64977 0.04225 0.70438 1.00000
  Au10 Au 0.47005 0.21604 0.11643 1.00000
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