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Mg2Hg7Pb

Alexandria ALEX

Alex-ID: agm005867973 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2Hg7Pb
Alex-ID
agm005867973
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.21
ų
Cell a
3.4119
Å
Cell b
9.1962
Å
Cell c
9.1960
Å
α angle
108.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Hg7Pb
Mg
2.00 · 20.0%
Hg
7.00 · 70.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-9.0378
eV
Raw total energy
-9.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
2.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_250_spg65

Decomposition

MgHg Pb Hg

Computed at

2023-07-26 09:52:45.391668

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: agm005867973).

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 agm005867973
data_agm005867973
_cell_length_a     3.41186
_cell_length_b     9.19621
_cell_length_c     9.19598
_cell_angle_alpha  108.13156
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.20694
_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 0.50000 0.82381 0.17620 1.00000
  Mg2 Mg 0.50000 0.17619 0.82380 1.00000
  Hg1 Hg 0.00000 0.67181 0.32819 1.00000
  Hg2 Hg 0.00000 0.32819 0.67181 1.00000
  Hg3 Hg 0.50000 0.13377 0.36893 1.00000
  Hg4 Hg 0.50000 0.86623 0.63107 1.00000
  Hg5 Hg 0.50000 0.36893 0.13377 1.00000
  Hg6 Hg 0.50000 0.63107 0.86623 1.00000
  Hg7 Hg 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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