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In7Hg3Au2

Alexandria ALEX

Alex-ID: agm024346884 · Space group: P1 (#1)

Basic Information

Formula
In7Hg3Au2
Alex-ID
agm024346884
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.79
ų
Cell a
6.9524
Å
Cell b
7.8089
Å
Cell c
7.3179
Å
α angle
77.25
°
β angle
119.30
°
γ angle
118.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Hg3Au2
In
7.00 · 58.3%
Hg
3.00 · 25.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-27.0527
eV
Raw total energy
-27.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_793_spg12

Decomposition

In2Au In Hg

Computed at

2025-05-16 14:40:24

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: agm024346884).

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 agm024346884
data_agm024346884
_cell_length_a     6.95238
_cell_length_b     7.80893
_cell_length_c     7.31792
_cell_angle_alpha  77.24698
_cell_angle_beta   119.29596
_cell_angle_gamma  118.04116
_cell_volume       305.78650
_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
  In1 In 0.66906 0.45280 0.52404 1.00000
  In2 In 0.45150 0.70230 0.69856 1.00000
  In3 In 0.10202 0.73959 0.90252 1.00000
  In4 In 0.28512 0.08137 0.62757 1.00000
  In5 In 0.36055 0.15068 0.12947 1.00000
  In6 In 0.65747 0.89669 0.36857 1.00000
  In7 In 0.08441 0.39860 0.27557 1.00000
  Hg1 Hg 0.78445 0.05707 0.97948 1.00000
  Hg2 Hg 0.01023 0.27277 0.67952 1.00000
  Hg3 Hg 0.00747 0.76100 0.29413 1.00000
  Au1 Au 0.65959 0.42984 0.92564 1.00000
  Au2 Au 0.42814 0.55728 0.09493 1.00000
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