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In9Hg4Bi3

Alexandria ALEX

Alex-ID: agm005581085 · Space group: R3 (#146)

Basic Information

Formula
In9Hg4Bi3
Alex-ID
agm005581085
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
478.05
ų
Cell a
5.7729
Å
Cell b
5.7729
Å
Cell c
16.8959
Å
α angle
80.16
°
β angle
80.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In9Hg4Bi3
In
9.00 · 56.3%
Hg
4.00 · 25.0%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
0.0945
eV/atom
Corrected total energy
-36.5021
eV
Raw total energy
-36.5021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
5.8600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_52_spg146

Decomposition

In Hg Bi

Computed at

2023-06-08 18:18:15.788380

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: agm005581085).

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 agm005581085
data_agm005581085
_cell_length_a     5.77287
_cell_length_b     5.77287
_cell_length_c     16.89589
_cell_angle_alpha  80.16355
_cell_angle_beta   80.16353
_cell_angle_gamma  60.00001
_cell_volume       478.05359
_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 0.97363 0.29244 0.09529 1.00000
  In2 In 0.63864 0.97363 0.09529 1.00000
  In3 In 0.29244 0.63864 0.09529 1.00000
  In4 In 0.86876 0.18510 0.41164 1.00000
  In5 In 0.53450 0.86876 0.41164 1.00000
  In6 In 0.18510 0.53450 0.41164 1.00000
  In7 In 0.72706 0.42199 0.77008 1.00000
  In8 In 0.42199 0.08087 0.77008 1.00000
  In9 In 0.08087 0.72706 0.77008 1.00000
  Hg1 Hg 0.58233 0.58233 0.25302 1.00000
  Hg2 Hg 0.12907 0.12907 0.61280 1.00000
  Hg3 Hg 0.24875 0.24875 0.25375 1.00000
  Hg4 Hg 0.68708 0.68708 0.93876 1.00000
  Bi1 Bi 0.02428 0.02428 0.92715 1.00000
  Bi2 Bi 0.80429 0.80429 0.58713 1.00000
  Bi3 Bi 0.47502 0.47502 0.57495 1.00000
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