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HgBi2Pb5

Alexandria ALEX

Alex-ID: agm003467151 · Space group: Cmcm (#63)

Basic Information

Formula
HgBi2Pb5
Alex-ID
agm003467151
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
510.15
ų
Cell a
5.8879
Å
Cell b
6.9207
Å
Cell c
13.8336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi2Pb5
Hg
2.00 · 12.5%
Bi
4.00 · 25.0%
Pb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
0.0618
eV/atom
Corrected total energy
-52.3408
eV
Raw total energy
-52.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
9.1993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_418_spg63

Decomposition

Hg Bi Pb

Computed at

2022-02-20 20:53:31.554836

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: agm003467151).

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 agm003467151
data_agm003467151
_cell_length_a     5.88789
_cell_length_b     6.92068
_cell_length_c     13.83357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.17498
_cell_volume       510.14967
_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 0.67219 0.34439 0.75000 1.00000
  Hg2 Hg 0.32781 0.65561 0.25000 1.00000
  Bi1 Bi 0.83679 0.67358 0.37424 1.00000
  Bi2 Bi 0.83679 0.67358 0.12576 1.00000
  Bi3 Bi 0.16321 0.32642 0.62576 1.00000
  Bi4 Bi 0.16321 0.32642 0.87424 1.00000
  Pb1 Pb 0.90290 0.80580 0.87689 1.00000
  Pb2 Pb 0.90290 0.80580 0.62311 1.00000
  Pb3 Pb 0.36973 0.73947 0.48307 1.00000
  Pb4 Pb 0.36973 0.73947 0.01693 1.00000
  Pb5 Pb 0.59265 0.18530 0.25000 1.00000
  Pb6 Pb 0.40735 0.81470 0.75000 1.00000
  Pb7 Pb 0.63027 0.26053 0.51693 1.00000
  Pb8 Pb 0.63027 0.26053 0.98307 1.00000
  Pb9 Pb 0.09710 0.19420 0.12311 1.00000
  Pb10 Pb 0.09710 0.19420 0.37689 1.00000
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