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Hg2SbPb

Alexandria ALEX

Alex-ID: agm005652653 · Space group: P2_1/m (#11)

Basic Information

Formula
Hg2SbPb
Alex-ID
agm005652653
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.83
ų
Cell a
4.8737
Å
Cell b
4.4175
Å
Cell c
12.4986
Å
α angle
118.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2SbPb
Hg
4.00 · 50.0%
Sb
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-16.4549
eV
Raw total energy
-16.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

Hg Sb Pb

Computed at

2023-07-13 11:10:49.884543

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: agm005652653).

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 agm005652653
data_agm005652653
_cell_length_a     4.87372
_cell_length_b     4.41751
_cell_length_c     12.49859
_cell_angle_alpha  118.79001
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       235.82901
_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
  Hg1 Hg 0.75000 0.39326 0.87262 1.00000
  Hg2 Hg 0.25000 0.60674 0.12738 1.00000
  Hg3 Hg 0.25000 0.92910 0.89378 1.00000
  Hg4 Hg 0.75000 0.07090 0.10622 1.00000
  Sb1 Sb 0.75000 0.76414 0.62133 1.00000
  Sb2 Sb 0.25000 0.23586 0.37867 1.00000
  Pb1 Pb 0.25000 0.25728 0.63616 1.00000
  Pb2 Pb 0.75000 0.74272 0.36384 1.00000
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