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Hg2Au3Cl7

Alexandria ALEX

Alex-ID: agm101636299 · Space group: P1 (#1)

Basic Information

Formula
Hg2Au3Cl7
Alex-ID
agm101636299
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
439.18
ų
Cell a
7.0529
Å
Cell b
7.4122
Å
Cell c
9.4467
Å
α angle
84.91
°
β angle
70.09
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Au3Cl7
Hg
2.00 · 16.7%
Au
3.00 · 25.0%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.6982
eV/atom
Corrected total energy
-27.7089
eV
Raw total energy
-27.7089
eV

Electronic Structure

Indirect band gap
1.6104
eV
Direct band gap
1.7332
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1120_spg1

Decomposition

AuCl HgCl2

Computed at

2025-05-15 21:07:27

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: agm101636299).

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 agm101636299
data_agm101636299
_cell_length_a     7.05294
_cell_length_b     7.41219
_cell_length_c     9.44668
_cell_angle_alpha  84.91083
_cell_angle_beta   70.08999
_cell_angle_gamma  71.10503
_cell_volume       439.18263
_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 0.26677 0.47431 0.93807 1.00000
  Hg2 Hg 0.62955 0.73217 0.07697 1.00000
  Au1 Au 0.83475 0.96669 0.90095 1.00000
  Au2 Au 0.06140 0.20733 0.68867 1.00000
  Au3 Au 0.09308 0.98327 0.40689 1.00000
  Cl1 Cl 0.85181 0.26003 0.53501 1.00000
  Cl2 Cl 0.29454 0.15447 0.82065 1.00000
  Cl3 Cl 0.07326 0.71323 0.74131 1.00000
  Cl4 Cl 0.55692 0.61643 0.84872 1.00000
  Cl5 Cl 0.31687 0.69408 0.29505 1.00000
  Cl6 Cl 0.57904 0.18381 0.08268 1.00000
  Cl7 Cl 0.94200 0.51420 0.16503 1.00000
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