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Mg2Hg3

Alexandria ALEX

Alex-ID: agm005218079 · Space group: R-3c (#167)

Basic Information

Formula
Mg2Hg3
Alex-ID
agm005218079
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
246.22
ų
Cell a
8.1545
Å
Cell b
8.1545
Å
Cell c
6.3597
Å
α angle
50.13
°
β angle
50.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Hg3
Mg
4.00 · 40.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-8.8915
eV
Raw total energy
-8.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_891_spg167

Decomposition

MgHg Hg

Computed at

2022-09-22 09:58:44

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: agm005218079).

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 agm005218079
data_agm005218079
_cell_length_a     8.15447
_cell_length_b     8.15447
_cell_length_c     6.35969
_cell_angle_alpha  50.12566
_cell_angle_beta   50.12566
_cell_angle_gamma  60.00000
_cell_volume       246.21641
_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 0.87665 0.87665 0.37006 1.00000
  Mg2 Mg 0.37665 0.37665 0.87006 1.00000
  Mg3 Mg 0.12335 0.12335 0.62994 1.00000
  Mg4 Mg 0.62335 0.62335 0.12994 1.00000
  Hg1 Hg 0.05641 0.75000 0.75000 1.00000
  Hg2 Hg 0.75000 0.44359 0.75000 1.00000
  Hg3 Hg 0.44359 0.05641 0.75000 1.00000
  Hg4 Hg 0.25000 0.55641 0.25000 1.00000
  Hg5 Hg 0.55641 0.94359 0.25000 1.00000
  Hg6 Hg 0.94359 0.25000 0.25000 1.00000
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