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In5(HgBi2)2

Alexandria ALEX

Alex-ID: agm005673858 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
In5(HgBi2)2
Alex-ID
agm005673858
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
645.91
ų
Cell a
3.4562
Å
Cell b
8.6033
Å
Cell c
21.7226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(HgBi2)2
In
10.00 · 45.5%
Hg
4.00 · 18.2%
Bi
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-58.9055
eV
Raw total energy
-58.9055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_771_spg10

Decomposition

In Hg Bi

Computed at

2023-06-21 19:02:06.180307

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: agm005673858).

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 agm005673858
data_agm005673858
_cell_length_a     3.45616
_cell_length_b     8.60325
_cell_length_c     21.72264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00019
_cell_angle_gamma  90.00000
_cell_volume       645.90559
_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 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 1.00000 0.13379 0.18793 1.00000
  In4 In 0.00000 0.86621 0.81207 1.00000
  In5 In 0.00000 0.63379 0.31207 1.00000
  In6 In 1.00000 0.36621 0.68793 1.00000
  In7 In 1.00000 0.31659 0.41330 1.00000
  In8 In 0.00000 0.68341 0.58670 1.00000
  In9 In 0.00000 0.81659 0.08670 1.00000
  In10 In 1.00000 0.18341 0.91330 1.00000
  Hg1 Hg 0.50000 0.32754 0.28173 1.00000
  Hg2 Hg 0.50000 0.67246 0.71827 1.00000
  Hg3 Hg 0.50000 0.82754 0.21827 1.00000
  Hg4 Hg 0.50000 0.17246 0.78173 1.00000
  Bi1 Bi 0.50000 0.33439 0.55447 1.00000
  Bi2 Bi 0.50000 0.66561 0.44553 1.00000
  Bi3 Bi 0.50000 0.83439 0.94553 1.00000
  Bi4 Bi 0.50000 0.16561 0.05447 1.00000
  Bi5 Bi 0.50000 0.50919 0.86198 1.00000
  Bi6 Bi 0.50000 0.49081 0.13802 1.00000
  Bi7 Bi 0.50000 0.00919 0.63802 1.00000
  Bi8 Bi 0.50000 0.99081 0.36198 1.00000
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