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InHg(H4Au)2

Alexandria ALEX

Alex-ID: agm007611096 · Space group: P-1 (#2)

Basic Information

Formula
InHg(H4Au)2
Alex-ID
agm007611096
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.15
ų
Cell a
4.5194
Å
Cell b
5.0200
Å
Cell c
7.9996
Å
α angle
81.18
°
β angle
105.36
°
γ angle
117.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg(H4Au)2
In
1.00 · 8.3%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
0.2298
eV/atom
Corrected total energy
-32.8455
eV
Raw total energy
-32.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1187_spg12

Decomposition

InAu2 HgH4 InAu H6Au

Computed at

2024-08-14 08:49:21.551217

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: agm007611096).

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 agm007611096
data_agm007611096
_cell_length_a     4.51938
_cell_length_b     5.02003
_cell_length_c     7.99956
_cell_angle_alpha  81.18388
_cell_angle_beta   105.35513
_cell_angle_gamma  117.49085
_cell_volume       155.14737
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.02679 0.30283 0.41277 1.00000
  H2 H 0.82083 0.16999 0.09271 1.00000
  H3 H 0.97321 0.69717 0.58723 1.00000
  H4 H 0.73951 0.56917 0.19223 1.00000
  H5 H 0.26049 0.43083 0.80777 1.00000
  H6 H 0.47445 0.85036 0.32168 1.00000
  H7 H 0.52555 0.14964 0.67832 1.00000
  H8 H 0.17917 0.83001 0.90729 1.00000
  Au1 Au 0.63024 0.21640 0.25817 1.00000
  Au2 Au 0.36976 0.78360 0.74183 1.00000
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