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Hg2Bi6Pb

Alexandria ALEX

Alex-ID: agm005755245 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Bi6Pb
Alex-ID
agm005755245
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.48
ų
Cell a
6.6331
Å
Cell b
6.6557
Å
Cell c
9.1189
Å
α angle
88.38
°
β angle
86.75
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Bi6Pb
Hg
2.00 · 22.2%
Bi
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-26.7816
eV
Raw total energy
-26.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_519_spg191

Decomposition

Hg Bi Pb

Computed at

2023-07-07 07:22:20.898963

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: agm005755245).

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 agm005755245
data_agm005755245
_cell_length_a     6.63314
_cell_length_b     6.65568
_cell_length_c     9.11891
_cell_angle_alpha  88.38287
_cell_angle_beta   86.75183
_cell_angle_gamma  60.11134
_cell_volume       348.47638
_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 0.33486 0.33028 0.50000 1.00000
  Hg2 Hg 0.66514 0.66972 0.50000 1.00000
  Bi1 Bi 0.00926 0.50384 0.82553 1.00000
  Bi2 Bi 0.51310 0.49616 0.82553 1.00000
  Bi3 Bi 0.51667 1.00000 0.82557 1.00000
  Bi4 Bi 0.48690 0.50384 0.17447 1.00000
  Bi5 Bi 0.99074 0.49616 0.17447 1.00000
  Bi6 Bi 0.48333 0.00000 0.17443 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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