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In4Hg3Te2

Alexandria ALEX

Alex-ID: agm005642317 · Space group: C2/c (#15)

Basic Information

Formula
In4Hg3Te2
Alex-ID
agm005642317
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
573.36
ų
Cell a
6.6100
Å
Cell b
9.5994
Å
Cell c
9.5923
Å
α angle
86.22
°
β angle
76.10
°
γ angle
76.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg3Te2
In
8.00 · 44.4%
Hg
6.00 · 33.3%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-37.9181
eV
Raw total energy
-37.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1933
eV
DOS at Fermi level
5.1609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1069_spg15

Decomposition

In Hg InTe

Computed at

2023-06-30 20:15:44.232541

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: agm005642317).

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 agm005642317
data_agm005642317
_cell_length_a     6.60997
_cell_length_b     9.59941
_cell_length_c     9.59230
_cell_angle_alpha  86.21907
_cell_angle_beta   76.09854
_cell_angle_gamma  76.04364
_cell_volume       573.35944
_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 0.52033 0.94784 0.28850 1.00000
  In2 In 0.97886 0.71152 0.05175 1.00000
  In3 In 0.47967 0.05216 0.71150 1.00000
  In4 In 0.02114 0.28848 0.94825 1.00000
  In5 In 0.79588 0.21518 0.41833 1.00000
  In6 In 0.70416 0.58155 0.78529 1.00000
  In7 In 0.20412 0.78482 0.58167 1.00000
  In8 In 0.29584 0.41845 0.21471 1.00000
  Hg1 Hg 0.98040 0.02401 0.16439 1.00000
  Hg2 Hg 0.51822 0.83577 0.97597 1.00000
  Hg3 Hg 0.01960 0.97599 0.83561 1.00000
  Hg4 Hg 0.48178 0.16423 0.02403 1.00000
  Hg5 Hg 0.24955 0.72903 0.27091 1.00000
  Hg6 Hg 0.75045 0.27097 0.72909 1.00000
  Te1 Te 0.26717 0.20655 0.46677 1.00000
  Te2 Te 0.23334 0.53303 0.79353 1.00000
  Te3 Te 0.73283 0.79345 0.53323 1.00000
  Te4 Te 0.76666 0.46697 0.20647 1.00000
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