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In4Hg2(BiPb)3

Alexandria ALEX

Alex-ID: agm004491925 · Space group: Immm (#71)

Basic Information

Formula
In4Hg2(BiPb)3
Alex-ID
agm004491925
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.78
ų
Cell a
4.7882
Å
Cell b
5.0420
Å
Cell c
15.1787
Å
α angle
99.56
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg2(BiPb)3
In
4.00 · 33.3%
Hg
2.00 · 16.7%
Bi
3.00 · 25.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-34.1386
eV
Raw total energy
-34.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D4_30_spg71

Decomposition

In Bi Hg Pb

Computed at

2022-06-18 00:40:16.895373

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: agm004491925).

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 agm004491925
data_agm004491925
_cell_length_a     4.78825
_cell_length_b     5.04200
_cell_length_c     15.17869
_cell_angle_alpha  99.56045
_cell_angle_beta   99.94077
_cell_angle_gamma  90.00000
_cell_volume       355.77924
_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 0.58871 0.83624 0.67248 1.00000
  In2 In 0.49232 0.24781 0.49562 1.00000
  In3 In 0.01174 0.75218 0.50436 1.00000
  In4 In 0.91586 0.16378 0.32757 1.00000
  Hg1 Hg 0.33892 0.08607 0.17214 1.00000
  Hg2 Hg 0.16589 0.91395 0.82791 1.00000
  Bi1 Bi 0.25248 0.50000 0.00000 1.00000
  Bi2 Bi 0.06792 0.32482 0.64963 1.00000
  Bi3 Bi 0.43652 0.67516 0.35032 1.00000
  Pb1 Pb 0.75269 1.00000 0.99999 1.00000
  Pb2 Pb 0.83971 0.58579 0.17159 1.00000
  Pb3 Pb 0.66509 0.41419 0.82839 1.00000
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