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MgAlHg

Alexandria ALEX

Alex-ID: agm005676766 · Space group: I4/mmm (#139)

Basic Information

Formula
MgAlHg
Alex-ID
agm005676766
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.38
ų
Cell a
4.1367
Å
Cell b
4.1367
Å
Cell c
7.8350
Å
α angle
105.31
°
β angle
105.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlHg
Mg
2.00 · 33.3%
Al
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-11.6690
eV
Raw total energy
-11.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
1.7784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Al MgHg

Computed at

2023-06-17 19:10:05.299707

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: agm005676766).

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 agm005676766
data_agm005676766
_cell_length_a     4.13667
_cell_length_b     4.13667
_cell_length_c     7.83503
_cell_angle_alpha  105.30716
_cell_angle_beta   105.30716
_cell_angle_gamma  89.99822
_cell_volume       124.37914
_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 0.33312 0.33312 0.66623 1.00000
  Mg2 Mg 0.66688 0.66688 0.33377 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.86082 0.86082 0.72164 1.00000
  Hg2 Hg 0.13918 0.13918 0.27836 1.00000
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