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In5Sn2HgPb

Alexandria ALEX

Alex-ID: agm005155679 · Space group: Cmc2_1 (#36)

Basic Information

Formula
In5Sn2HgPb
Alex-ID
agm005155679
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
530.22
ų
Cell a
4.3379
Å
Cell b
9.3143
Å
Cell c
13.4939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Sn2HgPb
In
10.00 · 55.6%
Sn
4.00 · 22.2%
Hg
2.00 · 11.1%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-50.1242
eV
Raw total energy
-50.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_197_spg36

Decomposition

In Hg Sn Pb

Computed at

2023-01-07 23:00:57.032853

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: agm005155679).

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 agm005155679
data_agm005155679
_cell_length_a     4.33791
_cell_length_b     9.31428
_cell_length_c     13.49387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.46571
_cell_volume       530.22464
_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 0.39914 0.79828 0.99737 1.00000
  In2 In 0.69020 0.38041 0.79415 1.00000
  In3 In 0.49557 0.99114 0.77970 1.00000
  In4 In 0.29673 0.59346 0.66663 1.00000
  In5 In 0.94746 0.89493 0.63005 1.00000
  In6 In 0.60086 0.20172 0.49737 1.00000
  In7 In 0.30980 0.61959 0.29415 1.00000
  In8 In 0.50443 0.00886 0.27970 1.00000
  In9 In 0.70327 0.40654 0.16663 1.00000
  In10 In 0.05254 0.10507 0.13005 1.00000
  Sn1 Sn 0.85746 0.71492 0.82920 1.00000
  Sn2 Sn 0.11889 0.23778 0.66424 1.00000
  Sn3 Sn 0.14254 0.28508 0.32920 1.00000
  Sn4 Sn 0.88111 0.76222 0.16424 1.00000
  Hg1 Hg 0.76862 0.53723 0.48634 1.00000
  Hg2 Hg 0.23138 0.46277 0.98634 1.00000
  Pb1 Pb 0.58533 0.17066 0.97630 1.00000
  Pb2 Pb 0.41467 0.82934 0.47630 1.00000
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