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In2Hg3Bi4

Alexandria ALEX

Alex-ID: agm005655321 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg3Bi4
Alex-ID
agm005655321
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.00
ų
Cell a
4.3334
Å
Cell b
6.9234
Å
Cell c
9.8283
Å
α angle
87.86
°
β angle
77.26
°
γ angle
71.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg3Bi4
In
2.00 · 22.2%
Hg
3.00 · 33.3%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
0.0831
eV/atom
Corrected total energy
-21.3976
eV
Raw total energy
-21.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
3.4383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1050_spg12

Decomposition

In Hg Bi

Computed at

2023-06-27 05:10:43.799017

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: agm005655321).

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 agm005655321
data_agm005655321
_cell_length_a     4.33337
_cell_length_b     6.92341
_cell_length_c     9.82830
_cell_angle_alpha  87.86153
_cell_angle_beta   77.26432
_cell_angle_gamma  71.76285
_cell_volume       273.00481
_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 0.33302 0.10925 0.22471 1.00000
  In2 In 0.66698 0.89075 0.77529 1.00000
  Hg1 Hg 0.35333 0.73571 0.55764 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.64667 0.26429 0.44236 1.00000
  Bi1 Bi 0.68697 0.49108 0.13498 1.00000
  Bi2 Bi 0.03011 0.25348 0.68630 1.00000
  Bi3 Bi 0.96989 0.74652 0.31370 1.00000
  Bi4 Bi 0.31303 0.50892 0.86502 1.00000
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