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BaHg2Pb3

Alexandria ALEX

Alex-ID: agm005671771 · Space group: Immm (#71)

Basic Information

Formula
BaHg2Pb3
Alex-ID
agm005671771
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
391.39
ų
Cell a
5.0451
Å
Cell b
9.6185
Å
Cell c
9.6214
Å
α angle
61.69
°
β angle
74.80
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg2Pb3
Ba
2.00 · 16.7%
Hg
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-30.0018
eV
Raw total energy
-30.0018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
5.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

BaHg2Pb Pb

Computed at

2023-08-07 05:54:36.367075

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: agm005671771).

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 agm005671771
data_agm005671771
_cell_length_a     5.04509
_cell_length_b     9.61855
_cell_length_c     9.62139
_cell_angle_alpha  61.68607
_cell_angle_beta   74.80052
_cell_angle_gamma  74.79594
_cell_volume       391.39472
_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 0.86419 0.13586 0.13576 1.00000
  Ba2 Ba 0.13581 0.86414 0.86424 1.00000
  Hg1 Hg 0.50012 0.15026 0.84950 1.00000
  Hg2 Hg 0.49988 0.84974 0.15050 1.00000
  Hg3 Hg 0.80323 0.69672 0.69683 1.00000
  Hg4 Hg 0.19677 0.30328 0.30317 1.00000
  Pb1 Pb 0.32598 0.46971 0.87834 1.00000
  Pb2 Pb 0.99967 0.33973 0.66094 1.00000
  Pb3 Pb 0.67420 0.12135 0.53025 1.00000
  Pb4 Pb 0.32580 0.87865 0.46975 1.00000
  Pb5 Pb 0.00033 0.66027 0.33906 1.00000
  Pb6 Pb 0.67402 0.53029 0.12166 1.00000
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