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In8Hg3Te4

Alexandria ALEX

Alex-ID: agm005702209 · Space group: C2/m (#12)

Basic Information

Formula
In8Hg3Te4
Alex-ID
agm005702209
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
471.10
ų
Cell a
10.5485
Å
Cell b
8.9530
Å
Cell c
8.9522
Å
α angle
86.59
°
β angle
127.15
°
γ angle
127.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Hg3Te4
In
8.00 · 53.3%
Hg
3.00 · 20.0%
Te
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-36.9062
eV
Raw total energy
-36.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
5.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_68_spg12

Decomposition

In Hg InTe

Computed at

2023-06-29 19:23:09.944442

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: agm005702209).

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 agm005702209
data_agm005702209
_cell_length_a     10.54852
_cell_length_b     8.95298
_cell_length_c     8.95223
_cell_angle_alpha  86.59331
_cell_angle_beta   127.14822
_cell_angle_gamma  127.14730
_cell_volume       471.09587
_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 0.52793 0.26729 0.26729 1.00000
  In2 In 0.00000 0.74126 0.25873 1.00000
  In3 In 0.01611 0.26550 0.26549 1.00000
  In4 In 0.50000 0.74696 0.25304 1.00000
  In5 In 0.50000 0.25304 0.74696 1.00000
  In6 In 0.98389 0.73450 0.73451 1.00000
  In7 In 1.00000 0.25874 0.74127 1.00000
  In8 In 0.47207 0.73271 0.73271 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
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