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Ba4Hg3Pb

Alexandria ALEX

Alex-ID: agm041758910 · Space group: R-3m (#166)

Basic Information

Formula
Ba4Hg3Pb
Alex-ID
agm041758910
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.92
ų
Cell a
10.4164
Å
Cell b
10.4164
Å
Cell c
10.4164
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Hg3Pb
Ba
4.00 · 50.0%
Hg
3.00 · 37.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.5224
eV/atom
Corrected total energy
-16.6614
eV
Raw total energy
-16.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
5.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

Ba2HgPb BaHg

Computed at

2025-01-30 18:39:28

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: agm041758910).

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 agm041758910
data_agm041758910
_cell_length_a     10.41642
_cell_length_b     10.41642
_cell_length_c     10.41642
_cell_angle_alpha  33.39635
_cell_angle_beta   33.39635
_cell_angle_gamma  33.39635
_cell_volume       304.91901
_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
  Ba1 Ba 0.62547 0.62547 0.62547 1.00000
  Ba2 Ba 0.12402 0.12402 0.12402 1.00000
  Ba3 Ba 0.87598 0.87598 0.87598 1.00000
  Ba4 Ba 0.37453 0.37453 0.37453 1.00000
  Hg1 Hg 0.25014 0.25014 0.25014 1.00000
  Hg2 Hg 0.74986 0.74986 0.74986 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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