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In4Hg3Bi4

Alexandria ALEX

Alex-ID: agm005705383 · Space group: P-1 (#2)

Basic Information

Formula
In4Hg3Bi4
Alex-ID
agm005705383
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.08
ų
Cell a
3.3781
Å
Cell b
5.0420
Å
Cell c
24.7183
Å
α angle
83.69
°
β angle
55.11
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg3Bi4
In
4.00 · 36.4%
Hg
3.00 · 27.3%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-27.0174
eV
Raw total energy
-27.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0757
eV
DOS at Fermi level
3.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_107_spg2

Decomposition

In Hg Bi

Computed at

2023-06-29 22:38:32.627256

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: agm005705383).

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 agm005705383
data_agm005705383
_cell_length_a     3.37810
_cell_length_b     5.04198
_cell_length_c     24.71827
_cell_angle_alpha  83.69320
_cell_angle_beta   55.11046
_cell_angle_gamma  71.93346
_cell_volume       327.07595
_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 0.92687 0.51303 0.08283 1.00000
  In2 In 0.07309 0.48698 0.91716 1.00000
  In3 In 0.94288 0.87754 0.64900 1.00000
  In4 In 0.05712 0.12250 0.35101 1.00000
  Hg1 Hg 0.68116 0.53639 0.27295 1.00000
  Hg2 Hg 0.31882 0.46366 0.72706 1.00000
  Hg3 Hg 1.00000 0.00000 0.99999 1.00000
  Bi1 Bi 0.78340 0.00946 0.17524 1.00000
  Bi2 Bi 0.68030 0.26959 0.55222 1.00000
  Bi3 Bi 0.31967 0.73044 0.44780 1.00000
  Bi4 Bi 0.21655 0.99057 0.82475 1.00000
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