Navigation

HEAS Data Platform · Materials Science Database

AlHg2

Alexandria ALEX

Alex-ID: agm005484609 · Space group: I4/mcm (#140)

Basic Information

Formula
AlHg2
Alex-ID
agm005484609
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
135.97
ų
Cell a
5.6774
Å
Cell b
5.6774
Å
Cell c
5.6774
Å
α angle
103.72
°
β angle
103.72
°
γ angle
121.71
°

Composition

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

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.1426
eV/atom
Corrected total energy
-8.0794
eV
Raw total energy
-8.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Hg Al

Computed at

2023-03-18 04:45:51.994194

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: agm005484609).

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 agm005484609
data_agm005484609
_cell_length_a     5.67743
_cell_length_b     5.67743
_cell_length_c     5.67743
_cell_angle_alpha  103.71975
_cell_angle_beta   103.71975
_cell_angle_gamma  121.71228
_cell_volume       135.97000
_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 0.25000 0.00000 1.00000
  Al2 Al 0.75000 0.75000 0.00000 1.00000
  Hg1 Hg 0.84235 0.34235 0.18470 1.00000
  Hg2 Hg 0.15765 0.65765 0.81530 1.00000
  Hg3 Hg 0.34235 0.15765 0.50000 1.00000
  Hg4 Hg 0.65765 0.84235 0.50000 1.00000
Get direct link