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Ba4HgPb2

Alexandria ALEX

Alex-ID: agm006019461 · Space group: R-3m (#166)

Basic Information

Formula
Ba4HgPb2
Alex-ID
agm006019461
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.20
ų
Cell a
6.0468
Å
Cell b
6.0468
Å
Cell c
10.4610
Å
α angle
73.22
°
β angle
73.22
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4HgPb2
Pb
2.00 · 28.6%
Ba
4.00 · 57.1%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.5385
eV/atom
Corrected total energy
-19.2382
eV
Raw total energy
-19.2382
eV

Electronic Structure

Indirect band gap
0.2170
eV
Direct band gap
0.4240
eV
DOS at Fermi level
1.2233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ba2HgPb Ba2Pb

Computed at

2023-10-19 20:49:06

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: agm006019461).

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 agm006019461
data_agm006019461
_cell_length_a     6.04683
_cell_length_b     6.04684
_cell_length_c     10.46103
_cell_angle_alpha  73.22169
_cell_angle_beta   73.22173
_cell_angle_gamma  59.96338
_cell_volume       312.20208
_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
  Pb1 Pb 0.75078 0.75078 0.74770 1.00000
  Pb2 Pb 0.24922 0.24922 0.25230 1.00000
  Ba1 Ba 0.87651 0.87651 0.37052 1.00000
  Ba2 Ba 0.12349 0.12349 0.62948 1.00000
  Ba3 Ba 0.62639 0.62639 0.12077 1.00000
  Ba4 Ba 0.37361 0.37361 0.87923 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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