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Mg2Al3Hg

Alexandria ALEX

Alex-ID: agm033181669 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2Al3Hg
Alex-ID
agm033181669
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
235.44
ų
Cell a
9.5229
Å
Cell b
8.7107
Å
Cell c
5.6860
Å
α angle
79.81
°
β angle
64.20
°
γ angle
35.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Al3Hg
Mg
4.00 · 33.3%
Al
6.00 · 50.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-29.4755
eV
Raw total energy
-29.4755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
3.1447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

MgAl19 Mg5Hg3 Mg2Hg

Computed at

2025-04-14 02:46:48

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: agm033181669).

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 agm033181669
data_agm033181669
_cell_length_a     9.52294
_cell_length_b     8.71069
_cell_length_c     5.68598
_cell_angle_alpha  79.81263
_cell_angle_beta   64.19556
_cell_angle_gamma  35.99181
_cell_volume       235.43970
_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
  Mg1 Mg 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.24850 0.75150 0.75150 1.00000
  Mg3 Mg 0.75000 0.75000 0.75000 1.00000
  Mg4 Mg 0.75150 0.24850 0.24850 1.00000
  Al1 Al 0.83901 0.32861 0.67139 1.00000
  Al2 Al 0.67139 0.16099 0.83901 1.00000
  Al3 Al 0.16099 0.67139 0.32861 1.00000
  Al4 Al 0.32861 0.83901 0.16099 1.00000
  Al5 Al 0.16392 0.16392 0.83608 1.00000
  Al6 Al 0.83608 0.83608 0.16392 1.00000
  Hg1 Hg 0.66491 0.66491 0.33509 1.00000
  Hg2 Hg 0.33509 0.33509 0.66491 1.00000
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