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AlIn5Hg6

Alexandria ALEX

Alex-ID: agm006115530 · Space group: C2/m (#12)

Basic Information

Formula
AlIn5Hg6
Alex-ID
agm006115530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.36
ų
Cell a
5.9303
Å
Cell b
8.0467
Å
Cell c
8.0681
Å
α angle
113.29
°
β angle
103.14
°
γ angle
106.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIn5Hg6
Hg
6.00 · 50.0%
Al
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
0.0800
eV/atom
Corrected total energy
-18.7998
eV
Raw total energy
-18.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
3.6101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_58_spg12

Decomposition

Al In Hg

Computed at

2023-08-17 21:18:08.514404

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: agm006115530).

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 agm006115530
data_agm006115530
_cell_length_a     5.93033
_cell_length_b     8.04672
_cell_length_c     8.06813
_cell_angle_alpha  113.29016
_cell_angle_beta   103.14229
_cell_angle_gamma  106.32205
_cell_volume       313.36487
_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
  Hg1 Hg 0.16280 0.38468 0.31551 1.00000
  Hg2 Hg 0.15270 0.93082 0.31551 1.00000
  Hg3 Hg 0.48643 0.21638 1.00000 1.00000
  Hg4 Hg 0.51357 0.78362 0.00000 1.00000
  Hg5 Hg 0.84730 0.06918 0.68449 1.00000
  Hg6 Hg 0.83720 0.61532 0.68449 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  In1 In 0.31151 0.81151 0.62301 1.00000
  In2 In 0.65446 0.65446 0.30892 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.34554 0.34554 0.69108 1.00000
  In5 In 0.68849 0.18849 0.37699 1.00000
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