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HgTeH

Alexandria ALEX

Alex-ID: agm005603535 · Space group: P2_1/c (#14)

Basic Information

Formula
HgTeH
Alex-ID
agm005603535
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
339.41
ų
Cell a
16.4902
Å
Cell b
5.7414
Å
Cell c
4.3948
Å
α angle
90.00
°
β angle
125.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTeH
Hg
4.00 · 33.3%
Te
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.1292
eV/atom
Corrected total energy
-25.4191
eV
Raw total energy
-25.4191
eV

Electronic Structure

Indirect band gap
0.7171
eV
Direct band gap
1.2516
eV
DOS at Fermi level
-0.0353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10921_spg14

Decomposition

TeH2 HgTe HgH4

Computed at

2023-06-17 17:39:40.806884

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: agm005603535).

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 agm005603535
data_agm005603535
_cell_length_a     16.49019
_cell_length_b     5.74136
_cell_length_c     4.39481
_cell_angle_alpha  90.00000
_cell_angle_beta   125.34011
_cell_angle_gamma  90.00000
_cell_volume       339.41301
_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 0.26893 0.79262 0.34082 1.00000
  Hg2 Hg 0.73107 0.20738 0.65918 1.00000
  Hg3 Hg 0.76893 0.70738 0.34082 1.00000
  Hg4 Hg 0.23107 0.29262 0.65918 1.00000
  Te1 Te 0.47568 0.25066 0.51660 1.00000
  Te2 Te 0.97568 0.24934 0.51660 1.00000
  Te3 Te 0.02432 0.75066 0.48340 1.00000
  Te4 Te 0.52432 0.74934 0.48340 1.00000
  H1 H 0.07792 0.25095 0.96633 1.00000
  H2 H 0.57792 0.24905 0.96633 1.00000
  H3 H 0.92208 0.74905 0.03367 1.00000
  H4 H 0.42208 0.75095 0.03367 1.00000
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