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In5Hg6

Alexandria ALEX

Alex-ID: agm007836668 · Space group: Cmmm (#65)

Basic Information

Formula
In5Hg6
Alex-ID
agm007836668
Elements
2
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.35
ų
Cell a
7.2958
Å
Cell b
7.2958
Å
Cell c
9.3635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Hg6
In
5.00 · 45.5%
Hg
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
0.0620
eV/atom
Corrected total energy
-15.3315
eV
Raw total energy
-15.3315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_68_spg12

Decomposition

Hg In

Computed at

2024-05-14 05:38:26.736560

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: agm007836668).

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 agm007836668
data_agm007836668
_cell_length_a     7.29580
_cell_length_b     7.29580
_cell_length_c     9.36353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.65356
_cell_volume       302.35105
_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 0.00000 1.00000
  In2 In 0.16157 0.83843 0.50000 1.00000
  In3 In 0.83843 0.16157 0.50000 1.00000
  In4 In 0.83321 0.16679 0.00000 1.00000
  In5 In 0.16679 0.83321 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.26880 1.00000
  Hg2 Hg 0.00000 0.00000 0.73120 1.00000
  Hg3 Hg 0.33701 0.66299 0.25738 1.00000
  Hg4 Hg 0.33701 0.66299 0.74262 1.00000
  Hg5 Hg 0.66299 0.33701 0.74262 1.00000
  Hg6 Hg 0.66299 0.33701 0.25738 1.00000
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