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Hg2Te3H4

Alexandria ALEX

Alex-ID: agm005671279 · Space group: C2/c (#15)

Basic Information

Formula
Hg2Te3H4
Alex-ID
agm005671279
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
446.81
ų
Cell a
8.4521
Å
Cell b
10.8126
Å
Cell c
10.8134
Å
α angle
26.97
°
β angle
94.27
°
γ angle
94.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Te3H4
Hg
4.00 · 22.2%
Te
6.00 · 33.3%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-43.6298
eV
Raw total energy
-43.6298
eV

Electronic Structure

Indirect band gap
0.0899
eV
Direct band gap
0.0899
eV
DOS at Fermi level
-0.0115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1039_spg15

Decomposition

TeH2 HgTe HgH4

Computed at

2023-06-30 22:07:55.229973

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: agm005671279).

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 agm005671279
data_agm005671279
_cell_length_a     8.45214
_cell_length_b     10.81262
_cell_length_c     10.81343
_cell_angle_alpha  26.96589
_cell_angle_beta   94.27353
_cell_angle_gamma  94.27739
_cell_volume       446.80711
_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
  Hg1 Hg 0.43358 0.10363 0.68265 1.00000
  Hg2 Hg 0.06639 0.31740 0.89630 1.00000
  Hg3 Hg 0.56642 0.89637 0.31735 1.00000
  Hg4 Hg 0.93361 0.68260 0.10370 1.00000
  Te1 Te 0.86011 0.99851 0.41001 1.00000
  Te2 Te 0.63991 0.58998 0.00150 1.00000
  Te3 Te 0.13989 0.00149 0.58999 1.00000
  Te4 Te 0.36009 0.41002 0.99850 1.00000
  Te5 Te 0.24999 0.63639 0.36361 1.00000
  Te6 Te 0.75001 0.36361 0.63639 1.00000
  H1 H 0.32902 0.83736 0.07188 1.00000
  H2 H 0.17102 0.92809 0.16264 1.00000
  H3 H 0.67098 0.16264 0.92812 1.00000
  H4 H 0.82898 0.07191 0.83736 1.00000
  H5 H 0.06136 0.28991 0.39313 1.00000
  H6 H 0.43868 0.60691 0.71010 1.00000
  H7 H 0.93864 0.71009 0.60687 1.00000
  H8 H 0.56132 0.39309 0.28990 1.00000
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