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HgBi3Pb4

Alexandria ALEX

Alex-ID: agm003558409 · Space group: Pmn2_1 (#31)

Basic Information

Formula
HgBi3Pb4
Alex-ID
agm003558409
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
631.01
ų
Cell a
8.9862
Å
Cell b
7.5164
Å
Cell c
9.3423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi3Pb4
Hg
2.00 · 12.5%
Bi
6.00 · 37.5%
Pb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-51.3797
eV
Raw total energy
-51.3797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

Hg Bi Pb

Computed at

2022-03-22 14:31:15.209059

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: agm003558409).

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 agm003558409
data_agm003558409
_cell_length_a     8.98616
_cell_length_b     7.51641
_cell_length_c     9.34229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       631.01277
_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 0.88274 0.20464 0.00000 1.00000
  Hg2 Hg 0.38274 0.79536 0.50000 1.00000
  Bi1 Bi 0.52876 0.83092 0.00000 1.00000
  Bi2 Bi 0.00348 0.63555 0.17355 1.00000
  Bi3 Bi 0.50348 0.36445 0.32645 1.00000
  Bi4 Bi 0.02876 0.16908 0.50000 1.00000
  Bi5 Bi 0.50348 0.36445 0.67355 1.00000
  Bi6 Bi 0.00348 0.63555 0.82645 1.00000
  Pb1 Pb 0.18950 0.92299 0.00000 1.00000
  Pb2 Pb 0.55039 0.24091 0.00000 1.00000
  Pb3 Pb 0.17846 0.27675 0.21385 1.00000
  Pb4 Pb 0.67846 0.72325 0.28615 1.00000
  Pb5 Pb 0.05039 0.75909 0.50000 1.00000
  Pb6 Pb 0.68950 0.07701 0.50000 1.00000
  Pb7 Pb 0.67846 0.72325 0.71385 1.00000
  Pb8 Pb 0.17846 0.27675 0.78615 1.00000
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