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Mg4GaHg2

Alexandria ALEX

Alex-ID: agm005927751 · Space group: R-3m (#166)

Basic Information

Formula
Mg4GaHg2
Alex-ID
agm005927751
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.24
ų
Cell a
4.7927
Å
Cell b
4.7927
Å
Cell c
8.3275
Å
α angle
73.28
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4GaHg2
Mg
4.00 · 57.1%
Ga
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.1462
eV/atom
Corrected total energy
-11.1530
eV
Raw total energy
-11.1530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Mg2GaHg Mg5Hg3 MgGa

Computed at

2023-10-13 18:59:02

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: agm005927751).

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 agm005927751
data_agm005927751
_cell_length_a     4.79274
_cell_length_b     4.79274
_cell_length_c     8.32746
_cell_angle_alpha  73.27568
_cell_angle_beta   73.27568
_cell_angle_gamma  60.00001
_cell_volume       156.24431
_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 0.87415 0.87415 0.37755 1.00000
  Mg2 Mg 0.12585 0.12585 0.62245 1.00000
  Mg3 Mg 0.62260 0.62260 0.13221 1.00000
  Mg4 Mg 0.37740 0.37740 0.86779 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75321 0.75321 0.74037 1.00000
  Hg2 Hg 0.24679 0.24679 0.25963 1.00000
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