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Hg2TeH

Alexandria ALEX

Alex-ID: agm005803936 · Space group: P-1 (#2)

Basic Information

Formula
Hg2TeH
Alex-ID
agm005803936
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.91
ų
Cell a
4.4906
Å
Cell b
7.5022
Å
Cell c
7.4865
Å
α angle
55.91
°
β angle
96.65
°
γ angle
87.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2TeH
Hg
4.00 · 50.0%
Te
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-13.3828
eV
Raw total energy
-13.3828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
1.2978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8928_spg2

Decomposition

Hg HgTe HgH4

Computed at

2023-07-10 06:34:32.919320

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: agm005803936).

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 agm005803936
data_agm005803936
_cell_length_a     4.49056
_cell_length_b     7.50222
_cell_length_c     7.48654
_cell_angle_alpha  55.91069
_cell_angle_beta   96.64767
_cell_angle_gamma  87.94635
_cell_volume       205.91064
_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 0.02960 0.25088 0.64889 1.00000
  Hg2 Hg 0.97040 0.74912 0.35111 1.00000
  Hg3 Hg 0.47979 0.24992 0.38429 1.00000
  Hg4 Hg 0.52021 0.75008 0.61571 1.00000
  Te1 Te 0.80855 0.26367 0.02289 1.00000
  Te2 Te 0.19145 0.73633 0.97711 1.00000
  H1 H 0.47894 0.20127 0.94802 1.00000
  H2 H 0.52106 0.79873 0.05198 1.00000
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