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Y3(Hg2Au)2

Alexandria ALEX

Alex-ID: agm005686192 · Space group: C2/c (#15)

Basic Information

Formula
Y3(Hg2Au)2
Alex-ID
agm005686192
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
430.42
ų
Cell a
5.3329
Å
Cell b
9.1594
Å
Cell c
9.1594
Å
α angle
77.81
°
β angle
82.09
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Hg2Au)2
Y
6.00 · 33.3%
Hg
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.5064
eV/atom
Corrected total energy
-63.8914
eV
Raw total energy
-63.8914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
8.7348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

YHgAu Y3Hg5 YHg3

Computed at

2023-06-29 06:34:41.411979

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: agm005686192).

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 agm005686192
data_agm005686192
_cell_length_a     5.33290
_cell_length_b     9.15944
_cell_length_c     9.15944
_cell_angle_alpha  77.81224
_cell_angle_beta   82.08676
_cell_angle_gamma  82.08676
_cell_volume       430.42298
_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
  Y1 Y 0.07989 0.95943 0.69861 1.00000
  Y2 Y 0.42011 0.30139 0.04057 1.00000
  Y3 Y 0.92011 0.04057 0.30139 1.00000
  Y4 Y 0.57989 0.69861 0.95943 1.00000
  Y5 Y 0.25000 0.38361 0.61639 1.00000
  Y6 Y 0.75000 0.61639 0.38361 1.00000
  Hg1 Hg 0.52574 0.07041 0.81707 1.00000
  Hg2 Hg 0.97426 0.18293 0.92959 1.00000
  Hg3 Hg 0.47426 0.92959 0.18293 1.00000
  Hg4 Hg 0.02574 0.81707 0.07041 1.00000
  Hg5 Hg 0.63492 0.83571 0.60036 1.00000
  Hg6 Hg 0.86508 0.39964 0.16429 1.00000
  Hg7 Hg 0.36508 0.16429 0.39964 1.00000
  Hg8 Hg 0.13492 0.60036 0.83571 1.00000
  Au1 Au 0.18993 0.73909 0.47858 1.00000
  Au2 Au 0.31007 0.52142 0.26091 1.00000
  Au3 Au 0.81007 0.26091 0.52142 1.00000
  Au4 Au 0.68993 0.47858 0.73909 1.00000
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