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Mg2Ga7Hg3

Alexandria ALEX

Alex-ID: agm025792771 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ga7Hg3
Alex-ID
agm025792771
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.56
ų
Cell a
5.5522
Å
Cell b
5.5522
Å
Cell c
9.4335
Å
α angle
79.06
°
β angle
100.94
°
γ angle
114.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga7Hg3
Mg
2.00 · 16.7%
Ga
7.00 · 58.3%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-25.0495
eV
Raw total energy
-25.0495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Mg2Ga5 Hg Ga

Computed at

2025-05-17 00:11:13

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: agm025792771).

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 agm025792771
data_agm025792771
_cell_length_a     5.55219
_cell_length_b     5.55219
_cell_length_c     9.43348
_cell_angle_alpha  79.06060
_cell_angle_beta   100.93940
_cell_angle_gamma  114.11050
_cell_volume       258.55869
_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 0.32166 0.67834 0.00733 1.00000
  Mg2 Mg 0.67834 0.32166 0.99267 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.05867 0.40396 0.27568 1.00000
  Ga3 Ga 0.59604 0.94133 0.27568 1.00000
  Ga4 Ga 0.56630 0.43370 0.24527 1.00000
  Ga5 Ga 0.94133 0.59604 0.72432 1.00000
  Ga6 Ga 0.43370 0.56630 0.75473 1.00000
  Ga7 Ga 0.40396 0.05867 0.72432 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.12865 0.87135 0.40247 1.00000
  Hg3 Hg 0.87135 0.12865 0.59753 1.00000
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