HgPb3Cl8

Alexandria ALEX

Alex-ID: agm071374142 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

HgPb3Cl8

Alex-ID

agm071374142

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,739.17

Å³

Cell a

12.0258

Cell b

12.0258

Cell c

12.0258

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HgPb3Cl8

4.00 · 8.3%

12.00 · 25.0%

32.00 · 66.7%

Energy & Stability

Energy above hull

0.0387

eV/atom

Formation energy

-1.3772

eV/atom

Corrected total energy

-152.1723

Raw total energy

-152.1723

Electronic Structure

Indirect band gap

2.8526

Direct band gap

2.8526

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

HgCl2 PbCl2

Computed at

2024-09-09 19:56:42.939388

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: agm071374142).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071374142
data_agm071374142
_cell_length_a     12.02580
_cell_length_b     12.02580
_cell_length_c     12.02580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1739.16800
_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 0.62500 0.62500 0.62500 1.00000
  Hg2 Hg 0.87500 0.37500 0.12500 1.00000
  Hg3 Hg 0.37500 0.12500 0.87500 1.00000
  Hg4 Hg 0.12500 0.87500 0.37500 1.00000
  Pb1 Pb 0.12500 0.36393 0.88607 1.00000
  Pb2 Pb 0.37500 0.63607 0.38607 1.00000
  Pb3 Pb 0.87500 0.86393 0.61393 1.00000
  Pb4 Pb 0.62500 0.13607 0.11393 1.00000
  Pb5 Pb 0.88607 0.12500 0.36393 1.00000
  Pb6 Pb 0.38607 0.37500 0.63607 1.00000
  Pb7 Pb 0.61393 0.87500 0.86393 1.00000
  Pb8 Pb 0.11393 0.62500 0.13607 1.00000
  Pb9 Pb 0.36393 0.88607 0.12500 1.00000
  Pb10 Pb 0.63607 0.38607 0.37500 1.00000
  Pb11 Pb 0.86393 0.61393 0.87500 1.00000
  Pb12 Pb 0.13607 0.11393 0.62500 1.00000
  Cl1 Cl 0.85791 0.85791 0.85791 1.00000
  Cl2 Cl 0.64209 0.14209 0.35791 1.00000
  Cl3 Cl 0.14209 0.35791 0.64209 1.00000
  Cl4 Cl 0.35791 0.64209 0.14209 1.00000
  Cl5 Cl 0.10791 0.60791 0.89209 1.00000
  Cl6 Cl 0.39209 0.39209 0.39209 1.00000
  Cl7 Cl 0.60791 0.89209 0.10791 1.00000
  Cl8 Cl 0.89209 0.10791 0.60791 1.00000
  Cl9 Cl 0.62210 0.63109 0.85242 1.00000
  Cl10 Cl 0.87790 0.36891 0.35242 1.00000
  Cl11 Cl 0.37790 0.13109 0.64758 1.00000
  Cl12 Cl 0.12210 0.86891 0.14758 1.00000
  Cl13 Cl 0.85242 0.62210 0.63109 1.00000
  Cl14 Cl 0.35242 0.87790 0.36891 1.00000
  Cl15 Cl 0.64758 0.37790 0.13109 1.00000
  Cl16 Cl 0.14758 0.12210 0.86891 1.00000
  Cl17 Cl 0.63109 0.85242 0.62210 1.00000
  Cl18 Cl 0.36891 0.35242 0.87790 1.00000
  Cl19 Cl 0.13109 0.64758 0.37790 1.00000
  Cl20 Cl 0.86891 0.14758 0.12210 1.00000
  Cl21 Cl 0.88109 0.37210 0.89758 1.00000
  Cl22 Cl 0.61891 0.62790 0.39758 1.00000
  Cl23 Cl 0.38109 0.12790 0.10242 1.00000
  Cl24 Cl 0.11891 0.87210 0.60242 1.00000
  Cl25 Cl 0.87210 0.60242 0.11891 1.00000
  Cl26 Cl 0.12790 0.10242 0.38109 1.00000
  Cl27 Cl 0.62790 0.39758 0.61891 1.00000
  Cl28 Cl 0.37210 0.89758 0.88109 1.00000
  Cl29 Cl 0.10242 0.38109 0.12790 1.00000
  Cl30 Cl 0.60242 0.11891 0.87210 1.00000
  Cl31 Cl 0.89758 0.88109 0.37210 1.00000
  Cl32 Cl 0.39758 0.61891 0.62790 1.00000

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