In7(Hg6Pb)2

Alexandria ALEX

Alex-ID: agm005671041 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

In7(Hg6Pb)2

Alex-ID

agm005671041

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

574.63

Å³

Cell a

6.1378

Cell b

13.1350

Cell c

10.0915

α angle

123.05

β angle

59.85

γ angle

115.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In7(Hg6Pb)2

7.00 · 33.3%

12.00 · 57.1%

2.00 · 9.5%

Energy & Stability

Energy above hull

0.0640

eV/atom

Formation energy

0.0640

eV/atom

Corrected total energy

-29.7907

Raw total energy

-29.7907

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.5173

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B7C12_21_spg2

Decomposition

In Hg Pb

Computed at

2023-06-21 15:47:28.935376

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: agm005671041).

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 agm005671041
data_agm005671041
_cell_length_a     6.13783
_cell_length_b     13.13502
_cell_length_c     10.09150
_cell_angle_alpha  123.05231
_cell_angle_beta   59.84919
_cell_angle_gamma  115.88296
_cell_volume       574.63394
_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
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.11837 0.89424 0.30207 1.00000
  In3 In 0.20654 0.25828 0.01274 1.00000
  In4 In 0.26165 0.70527 0.62521 1.00000
  In5 In 0.88163 0.10576 0.69793 1.00000
  In6 In 0.79346 0.74172 0.98726 1.00000
  In7 In 0.73835 0.29473 0.37479 1.00000
  Hg1 Hg 0.23261 0.55111 0.18172 1.00000
  Hg2 Hg 0.25870 0.42781 0.43473 1.00000
  Hg3 Hg 0.47611 0.85029 0.39831 1.00000
  Hg4 Hg 0.76739 0.44889 0.81828 1.00000
  Hg5 Hg 0.74130 0.57219 0.56527 1.00000
  Hg6 Hg 0.52389 0.14971 0.60169 1.00000
  Hg7 Hg 0.17340 0.16318 0.37859 1.00000
  Hg8 Hg 0.20139 0.97937 0.81639 1.00000
  Hg9 Hg 0.31257 0.69907 0.92813 1.00000
  Hg10 Hg 0.82660 0.83682 0.62141 1.00000
  Hg11 Hg 0.79861 0.02063 0.18361 1.00000
  Hg12 Hg 0.68743 0.30093 0.07187 1.00000
  Pb1 Pb 0.25297 0.39445 0.76895 1.00000
  Pb2 Pb 0.74703 0.60555 0.23105 1.00000

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