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Hg2BiSbPb4

Alexandria ALEX

Alex-ID: agm004842467 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Hg2BiSbPb4
Alex-ID
agm004842467
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.43
ų
Cell a
4.5272
Å
Cell b
7.8548
Å
Cell c
7.8418
Å
α angle
109.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2BiSbPb4
Hg
2.00 · 25.0%
Bi
1.00 · 12.5%
Sb
1.00 · 12.5%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-22.9837
eV
Raw total energy
-22.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
3.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Hg BiSb Pb

Computed at

2023-01-28 22:48:21.732151

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: agm004842467).

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 agm004842467
data_agm004842467
_cell_length_a     4.52725
_cell_length_b     7.85484
_cell_length_c     7.84176
_cell_angle_alpha  109.76499
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.43090
_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 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.25868 0.25036 1.00000
  Pb2 Pb 0.50000 0.74132 0.74964 1.00000
  Pb3 Pb 0.00000 0.26156 0.75582 1.00000
  Pb4 Pb 0.00000 0.73844 0.24418 1.00000
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