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Hg3TeI4

Alexandria ALEX

Alex-ID: agm006100646 · Space group: Cc (#9)

Basic Information

Formula
Hg3TeI4
Alex-ID
agm006100646
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
712.68
ų
Cell a
7.6332
Å
Cell b
9.0389
Å
Cell c
12.6501
Å
α angle
113.18
°
β angle
90.00
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3TeI4
I
8.00 · 50.0%
Te
2.00 · 12.5%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.2291
eV/atom
Corrected total energy
-24.5149
eV
Raw total energy
-24.5149
eV

Electronic Structure

Indirect band gap
1.4551
eV
Direct band gap
1.4551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1426_spg9

Decomposition

Hg3(TeI)2 HgI2

Computed at

2023-10-20 05:15:42

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: agm006100646).

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 agm006100646
data_agm006100646
_cell_length_a     7.63318
_cell_length_b     9.03887
_cell_length_c     12.65011
_cell_angle_alpha  113.18185
_cell_angle_beta   89.99999
_cell_angle_gamma  114.97619
_cell_volume       712.68188
_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
  I1 I 0.38499 0.23916 0.97271 1.00000
  I2 I 0.85417 0.23916 0.47271 1.00000
  I3 I 0.40565 0.44362 0.62059 1.00000
  I4 I 0.03797 0.44362 0.12059 1.00000
  I5 I 0.99505 0.57802 0.82091 1.00000
  I6 I 0.58297 0.57802 0.32091 1.00000
  I7 I 0.20979 0.83179 0.54293 1.00000
  I8 I 0.62200 0.83179 0.04293 1.00000
  Te1 Te 0.87265 0.01455 0.74276 1.00000
  Te2 Te 0.14189 0.01455 0.24276 1.00000
  Hg1 Hg 0.66887 0.16613 0.88149 1.00000
  Hg2 Hg 0.49726 0.16613 0.38149 1.00000
  Hg3 Hg 0.55479 0.77467 0.55376 1.00000
  Hg4 Hg 0.21988 0.77467 0.05376 1.00000
  Hg5 Hg 0.73350 0.73181 0.81470 1.00000
  Hg6 Hg 0.99831 0.73181 0.31470 1.00000
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