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AlHg2

Alexandria ALEX

Alex-ID: agm005485037 · Space group: I4_1/amd (#141)

Basic Information

Formula
AlHg2
Alex-ID
agm005485037
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
136.34
ų
Cell a
13.3038
Å
Cell b
13.3038
Å
Cell c
13.3038
Å
α angle
166.08
°
β angle
166.08
°
γ angle
19.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHg2
Al
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-7.7833
eV
Raw total energy
-7.7833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.2099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3241_spg141

Decomposition

Hg Al

Computed at

2023-03-18 04:53:32.578988

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: agm005485037).

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 agm005485037
data_agm005485037
_cell_length_a     13.30384
_cell_length_b     13.30384
_cell_length_c     13.30384
_cell_angle_alpha  166.07543
_cell_angle_beta   166.07543
_cell_angle_gamma  19.74139
_cell_volume       136.34334
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.57522 0.57522 0.00000 1.00000
  Hg2 Hg 0.17478 0.67478 0.50000 1.00000
  Hg3 Hg 0.42478 0.42478 0.00000 1.00000
  Hg4 Hg 0.32522 0.82522 0.50000 1.00000
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