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Hg2AuF4

Alexandria ALEX

Alex-ID: agm096207004 · Space group: P1 (#1)

Basic Information

Formula
Hg2AuF4
Alex-ID
agm096207004
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.49
ų
Cell a
3.5145
Å
Cell b
5.8476
Å
Cell c
8.0653
Å
α angle
98.63
°
β angle
91.83
°
γ angle
54.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2AuF4
Hg
2.00 · 28.6%
Au
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
-1.2897
eV/atom
Corrected total energy
-18.7095
eV
Raw total energy
-18.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3764_spg10

Decomposition

HgF2 Au

Computed at

2025-04-12 01:08:55

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: agm096207004).

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 agm096207004
data_agm096207004
_cell_length_a     3.51449
_cell_length_b     5.84759
_cell_length_c     8.06527
_cell_angle_alpha  98.62639
_cell_angle_beta   91.82587
_cell_angle_gamma  54.14267
_cell_volume       132.49390
_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
  Hg1 Hg 0.94908 0.06672 0.91770 1.00000
  Hg2 Hg 0.52787 0.95369 0.42689 1.00000
  Au1 Au 0.06802 0.45937 0.08639 1.00000
  F1 F 0.79123 0.72096 0.87458 1.00000
  F2 F 0.11897 0.86239 0.22504 1.00000
  F3 F 0.97476 0.01373 0.61186 1.00000
  F4 F 0.07007 0.42313 0.35755 1.00000
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