Hg5(SbPb3)2

Alexandria ALEX

Alex-ID: agm005658150 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Hg5(SbPb3)2

Alex-ID

agm005658150

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

783.52

Å³

Cell a

6.2812

Cell b

11.9500

Cell c

11.0955

α angle

90.00

β angle

70.18

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg5(SbPb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0790

eV/atom

Formation energy

0.0790

eV/atom

Corrected total energy

-62.5455

Raw total energy

-62.5455

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0339

DOS at Fermi level

10.8682

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_138_spg14

Decomposition

Hg Sb Pb

Computed at

2023-06-20 23:06:20.629179

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: agm005658150).

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 agm005658150
data_agm005658150
_cell_length_a     6.28123
_cell_length_b     11.95003
_cell_length_c     11.09551
_cell_angle_alpha  90.00000
_cell_angle_beta   70.18402
_cell_angle_gamma  90.00000
_cell_volume       783.52337
_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 0.34520 0.37603 0.46968 1.00000
  Hg2 Hg 0.65480 0.62397 0.53032 1.00000
  Hg3 Hg 0.65480 0.87603 0.03032 1.00000
  Hg4 Hg 0.34520 0.12397 0.96968 1.00000
  Hg5 Hg 0.64419 0.52562 0.24449 1.00000
  Hg6 Hg 0.35581 0.47438 0.75551 1.00000
  Hg7 Hg 0.35581 0.02562 0.25551 1.00000
  Hg8 Hg 0.64419 0.97438 0.74449 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.85610 0.29471 0.32143 1.00000
  Sb2 Sb 0.14390 0.70529 0.67857 1.00000
  Sb3 Sb 0.14390 0.79471 0.17857 1.00000
  Sb4 Sb 0.85610 0.20529 0.82143 1.00000
  Pb1 Pb 0.01530 0.14554 0.51743 1.00000
  Pb2 Pb 0.98470 0.85446 0.48257 1.00000
  Pb3 Pb 0.98470 0.64554 0.98257 1.00000
  Pb4 Pb 0.01530 0.35446 0.01743 1.00000
  Pb5 Pb 0.40432 0.28360 0.18543 1.00000
  Pb6 Pb 0.59568 0.71640 0.81457 1.00000
  Pb7 Pb 0.59568 0.78360 0.31457 1.00000
  Pb8 Pb 0.40432 0.21640 0.68543 1.00000
  Pb9 Pb 0.10266 0.54809 0.30718 1.00000
  Pb10 Pb 0.89734 0.45191 0.69282 1.00000
  Pb11 Pb 0.89734 0.04809 0.19282 1.00000
  Pb12 Pb 0.10266 0.95191 0.80718 1.00000

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