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Al3In3Hg8

Alexandria ALEX

Alex-ID: agm009620146 · Space group: P-1 (#2)

Basic Information

Formula
Al3In3Hg8
Alex-ID
agm009620146
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.90
ų
Cell a
3.3961
Å
Cell b
10.1126
Å
Cell c
13.4525
Å
α angle
125.50
°
β angle
98.05
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In3Hg8
Al
3.00 · 21.4%
In
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-20.7151
eV
Raw total energy
-20.7151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
3.8973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_122_spg12

Decomposition

Al In Hg

Computed at

2024-03-22 07:04:34.670877

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: agm009620146).

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 agm009620146
data_agm009620146
_cell_length_a     3.39612
_cell_length_b     10.11261
_cell_length_c     13.45253
_cell_angle_alpha  125.49909
_cell_angle_beta   98.04904
_cell_angle_gamma  102.56115
_cell_volume       345.89845
_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 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.39669 0.65076 0.08507 1.00000
  Al3 Al 0.60331 0.34924 0.91493 1.00000
  In1 In 0.11976 0.80384 0.32425 1.00000
  In2 In 0.88024 0.19616 0.67575 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.31255 0.20179 0.47780 1.00000
  Hg2 Hg 0.68745 0.79821 0.52220 1.00000
  Hg3 Hg 0.21628 0.37852 0.10178 1.00000
  Hg4 Hg 0.78372 0.62148 0.89822 1.00000
  Hg5 Hg 0.19297 0.62338 0.70887 1.00000
  Hg6 Hg 0.80703 0.37662 0.29113 1.00000
  Hg7 Hg 0.38260 0.99308 0.79139 1.00000
  Hg8 Hg 0.61740 0.00692 0.20861 1.00000
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