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In2Ag6Hg

Alexandria ALEX

Alex-ID: agm005667535 · Space group: P-1 (#2)

Basic Information

Formula
In2Ag6Hg
Alex-ID
agm005667535
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.23
ų
Cell a
5.2545
Å
Cell b
5.2939
Å
Cell c
7.3447
Å
α angle
87.52
°
β angle
61.57
°
γ angle
79.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ag6Hg
In
2.00 · 22.2%
Ag
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-22.7904
eV
Raw total energy
-22.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
2.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

In2Ag5 InAg7 Hg

Computed at

2023-07-06 10:44:09.251724

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: agm005667535).

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 agm005667535
data_agm005667535
_cell_length_a     5.25454
_cell_length_b     5.29394
_cell_length_c     7.34465
_cell_angle_alpha  87.52173
_cell_angle_beta   61.57438
_cell_angle_gamma  79.17894
_cell_volume       176.22888
_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 0.32264 0.62341 0.73907 1.00000
  In2 In 0.67736 0.37659 0.26093 1.00000
  Ag1 Ag 0.65799 0.73215 0.95230 1.00000
  Ag2 Ag 0.34201 0.26785 0.04770 1.00000
  Ag3 Ag 0.99732 0.83754 0.17134 1.00000
  Ag4 Ag 0.33579 0.93986 0.38884 1.00000
  Ag5 Ag 0.00268 0.16246 0.82866 1.00000
  Ag6 Ag 0.66421 0.06014 0.61116 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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