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In2Hg2Te5

Alexandria ALEX

Alex-ID: agm005568069 · Space group: C2/m (#12)

Basic Information

Formula
In2Hg2Te5
Alex-ID
agm005568069
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.36
ų
Cell a
4.4389
Å
Cell b
7.5575
Å
Cell c
11.1378
Å
α angle
106.00
°
β angle
101.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Hg2Te5
In
2.00 · 22.2%
Hg
2.00 · 22.2%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-22.6241
eV
Raw total energy
-22.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1081
eV
DOS at Fermi level
1.6558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_248_spg12

Decomposition

In2HgTe4 HgTe

Computed at

2023-06-02 21:09:26.632143

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: agm005568069).

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 agm005568069
data_agm005568069
_cell_length_a     4.43893
_cell_length_b     7.55747
_cell_length_c     11.13782
_cell_angle_alpha  106.00410
_cell_angle_beta   101.49441
_cell_angle_gamma  90.00002
_cell_volume       351.35731
_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 0.87577 0.10266 0.75154 1.00000
  In2 In 0.12423 0.89734 0.24846 1.00000
  Hg1 Hg 0.57352 0.28576 0.14704 1.00000
  Hg2 Hg 0.42648 0.71424 0.85296 1.00000
  Te1 Te 0.68325 0.10907 0.36649 1.00000
  Te2 Te 0.31675 0.89093 0.63351 1.00000
  Te3 Te 0.87820 0.47092 0.75640 1.00000
  Te4 Te 0.12180 0.52908 0.24360 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
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