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Mg7(HgPb)2

Alexandria ALEX

Alex-ID: agm005570533 · Space group: Imm2 (#44)

Basic Information

Formula
Mg7(HgPb)2
Alex-ID
agm005570533
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
263.68
ų
Cell a
4.5832
Å
Cell b
8.3511
Å
Cell c
8.3511
Å
α angle
60.46
°
β angle
74.07
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7(HgPb)2
Mg
7.00 · 63.6%
Hg
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-20.3044
eV
Raw total energy
-20.3044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0892
eV
DOS at Fermi level
3.9102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_230_spg44

Decomposition

Mg6HgPb2 Mg2Hg MgPb

Computed at

2023-06-04 18:45:40.411562

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: agm005570533).

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 agm005570533
data_agm005570533
_cell_length_a     4.58323
_cell_length_b     8.35109
_cell_length_c     8.35109
_cell_angle_alpha  60.45592
_cell_angle_beta   74.07320
_cell_angle_gamma  74.07319
_cell_volume       263.68084
_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 0.82376 0.07749 0.27500 1.00000
  Mg2 Mg 0.84870 0.46301 0.83958 1.00000
  Mg3 Mg 0.50000 0.95873 0.04127 1.00000
  Mg4 Mg 0.64564 0.48415 0.22456 1.00000
  Mg5 Mg 0.35436 0.77544 0.51585 1.00000
  Mg6 Mg 0.17624 0.72500 0.92251 1.00000
  Mg7 Mg 0.15130 0.16042 0.53699 1.00000
  Hg1 Hg 0.71201 0.88719 0.68879 1.00000
  Hg2 Hg 0.28799 0.31121 0.11281 1.00000
  Pb1 Pb 0.00000 0.68462 0.31538 1.00000
  Pb2 Pb 0.50000 0.32661 0.67339 1.00000
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