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Ba2(Hg2Pb)3

Alexandria ALEX

Alex-ID: agm005609447 · Space group: Cmmm (#65)

Basic Information

Formula
Ba2(Hg2Pb)3
Alex-ID
agm005609447
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
354.63
ų
Cell a
4.4272
Å
Cell b
9.3681
Å
Cell c
9.3680
Å
α angle
65.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(Hg2Pb)3
Ba
2.00 · 18.2%
Hg
6.00 · 54.5%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-19.2316
eV
Raw total energy
-19.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.9074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_226_spg65

Decomposition

Ba2Hg6Pb Pb

Computed at

2023-06-12 08:52:18.355533

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: agm005609447).

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 agm005609447
data_agm005609447
_cell_length_a     4.42725
_cell_length_b     9.36805
_cell_length_c     9.36797
_cell_angle_alpha  65.88779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.63325
_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 0.00000 0.28631 0.71369 1.00000
  Ba2 Ba 0.00000 0.71369 0.28631 1.00000
  Hg1 Hg 0.50000 0.38772 0.38771 1.00000
  Hg2 Hg 0.50000 0.61228 0.61229 1.00000
  Hg3 Hg 0.50000 0.96962 0.35772 1.00000
  Hg4 Hg 0.50000 0.03038 0.64228 1.00000
  Hg5 Hg 0.50000 0.35771 0.96963 1.00000
  Hg6 Hg 0.50000 0.64229 0.03037 1.00000
  Pb1 Pb 0.00000 0.24362 0.24363 1.00000
  Pb2 Pb 0.00000 0.75638 0.75637 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
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