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AlIn5Hg8

Alexandria ALEX

Alex-ID: agm006118470 · Space group: I-4 (#82)

Basic Information

Formula
AlIn5Hg8
Alex-ID
agm006118470
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
365.84
ų
Cell a
7.8038
Å
Cell b
7.8038
Å
Cell c
7.8038
Å
α angle
109.31
°
β angle
109.31
°
γ angle
109.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIn5Hg8
Al
1.00 · 7.1%
In
5.00 · 35.7%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-19.3874
eV
Raw total energy
-19.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Al In Hg

Computed at

2023-08-11 02:27:41.232479

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: agm006118470).

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 agm006118470
data_agm006118470
_cell_length_a     7.80378
_cell_length_b     7.80378
_cell_length_c     7.80384
_cell_angle_alpha  109.31145
_cell_angle_beta   109.30956
_cell_angle_gamma  109.79280
_cell_volume       365.83723
_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
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  In1 In 0.91058 0.24968 0.87237 1.00000
  In2 In 0.75032 0.62269 0.66091 1.00000
  In3 In 0.37731 0.03822 0.12763 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.96178 0.08941 0.33909 1.00000
  Hg1 Hg 0.00541 0.71522 0.11205 1.00000
  Hg2 Hg 0.28478 0.39682 0.29018 1.00000
  Hg3 Hg 0.58997 0.86283 0.38873 1.00000
  Hg4 Hg 0.13717 0.52591 0.72714 1.00000
  Hg5 Hg 0.79877 0.41003 0.27286 1.00000
  Hg6 Hg 0.10664 0.99460 0.70982 1.00000
  Hg7 Hg 0.60317 0.89336 0.88795 1.00000
  Hg8 Hg 0.47410 0.20124 0.61127 1.00000
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