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Al2InHgH6

Alexandria ALEX

Alex-ID: agm008019643 · Space group: C2/c (#15)

Basic Information

Formula
Al2InHgH6
Alex-ID
agm008019643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.45
ų
Cell a
7.4767
Å
Cell b
7.4767
Å
Cell c
5.6356
Å
α angle
73.07
°
β angle
73.07
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InHgH6
Al
4.00 · 20.0%
In
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-58.3165
eV
Raw total energy
-58.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

AlH3 Hg In

Computed at

2024-02-09 00:09:02

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: agm008019643).

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 agm008019643
data_agm008019643
_cell_length_a     7.47671
_cell_length_b     7.47671
_cell_length_c     5.63560
_cell_angle_alpha  73.07359
_cell_angle_beta   73.07359
_cell_angle_gamma  73.52532
_cell_volume       281.44667
_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 0.16105 0.36797 0.53241 1.00000
  Al2 Al 0.63203 0.83895 0.96759 1.00000
  Al3 Al 0.83895 0.63203 0.46759 1.00000
  Al4 Al 0.36797 0.16105 0.03241 1.00000
  In1 In 0.25052 0.74948 0.25000 1.00000
  In2 In 0.74948 0.25052 0.75000 1.00000
  Hg1 Hg 0.75377 0.24623 0.25000 1.00000
  Hg2 Hg 0.24623 0.75377 0.75000 1.00000
  H1 H 0.17801 0.06141 0.15822 1.00000
  H2 H 0.93859 0.82199 0.34178 1.00000
  H3 H 0.82199 0.93859 0.84178 1.00000
  H4 H 0.06141 0.17801 0.65822 1.00000
  H5 H 0.29266 0.33991 0.76641 1.00000
  H6 H 0.66009 0.70734 0.73359 1.00000
  H7 H 0.70734 0.66009 0.23359 1.00000
  H8 H 0.33991 0.29266 0.26641 1.00000
  H9 H 0.48014 0.02414 0.79718 1.00000
  H10 H 0.97586 0.51986 0.70282 1.00000
  H11 H 0.51986 0.97586 0.20282 1.00000
  H12 H 0.02414 0.48014 0.29718 1.00000
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