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Al3Hg

Alexandria ALEX

Alex-ID: agm005491434 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Hg
Alex-ID
agm005491434
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.29
ų
Cell a
9.4023
Å
Cell b
9.4023
Å
Cell c
9.4023
Å
α angle
154.82
°
β angle
154.82
°
γ angle
35.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Hg
Al
6.00 · 75.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1973
eV/atom
Corrected total energy
-21.6165
eV
Raw total energy
-21.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Hg Al

Computed at

2023-03-18 07:54:18.382523

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: agm005491434).

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 agm005491434
data_agm005491434
_cell_length_a     9.40234
_cell_length_b     9.40234
_cell_length_c     9.40234
_cell_angle_alpha  154.81900
_cell_angle_beta   154.81900
_cell_angle_gamma  35.91028
_cell_volume       150.28773
_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 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.87302 0.87302 0.00000 1.00000
  Al6 Al 0.12698 0.12698 0.00000 1.00000
  Hg1 Hg 0.62304 0.62304 0.00000 1.00000
  Hg2 Hg 0.37696 0.37696 0.00000 1.00000
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