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Mg2HgPb8

Alexandria ALEX

Alex-ID: agm003523947 · Space group: C2/m (#12)

Basic Information

Formula
Mg2HgPb8
Alex-ID
agm003523947
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.11
ų
Cell a
4.8949
Å
Cell b
7.3143
Å
Cell c
9.9571
Å
α angle
106.65
°
β angle
104.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2HgPb8
Mg
2.00 · 18.2%
Hg
1.00 · 9.1%
Pb
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-32.8564
eV
Raw total energy
-32.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
4.6820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Mg2Hg Pb

Computed at

2022-03-15 19:59:30.187618

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: agm003523947).

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 agm003523947
data_agm003523947
_cell_length_a     4.89492
_cell_length_b     7.31435
_cell_length_c     9.95713
_cell_angle_alpha  106.65196
_cell_angle_beta   104.22911
_cell_angle_gamma  90.00000
_cell_volume       330.11419
_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 0.81073 0.26368 0.62146 1.00000
  Mg2 Mg 0.18927 0.73632 0.37854 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39524 0.53027 0.79049 1.00000
  Pb2 Pb 0.65437 0.96898 0.30875 1.00000
  Pb3 Pb 0.79292 0.69069 0.58585 1.00000
  Pb4 Pb 0.97472 0.26206 0.94944 1.00000
  Pb5 Pb 0.20708 0.30931 0.41415 1.00000
  Pb6 Pb 0.34563 0.03102 0.69125 1.00000
  Pb7 Pb 0.60476 0.46973 0.20951 1.00000
  Pb8 Pb 0.02528 0.73794 0.05056 1.00000
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