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HgTe2H7

Alexandria ALEX

Alex-ID: agm006200212 · Space group: P1 (#1)

Basic Information

Formula
HgTe2H7
Alex-ID
agm006200212
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.88
ų
Cell a
8.6670
Å
Cell b
6.8584
Å
Cell c
6.9721
Å
α angle
134.89
°
β angle
31.88
°
γ angle
125.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgTe2H7
H
7.00 · 70.0%
Te
2.00 · 20.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
0.3004
eV/atom
Corrected total energy
-26.3188
eV
Raw total energy
-26.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_551_spg2

Decomposition

TeH2 HgTe HgH4

Computed at

2023-12-14 00:31:36

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: agm006200212).

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 agm006200212
data_agm006200212
_cell_length_a     8.66697
_cell_length_b     6.85840
_cell_length_c     6.97212
_cell_angle_alpha  134.88706
_cell_angle_beta   31.88076
_cell_angle_gamma  125.46333
_cell_volume       154.87800
_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
  H1 H 0.16009 0.69445 0.00392 1.00000
  H2 H 0.77451 0.00412 0.98439 1.00000
  H3 H 0.22286 0.23919 0.80653 1.00000
  H4 H 0.05296 0.15941 0.29338 1.00000
  H5 H 0.46131 0.86467 0.53068 1.00000
  H6 H 0.71323 0.46039 0.18220 1.00000
  H7 H 0.90756 0.58501 0.72525 1.00000
  Te1 Te 0.37240 0.03934 0.96946 1.00000
  Te2 Te 0.60338 0.65449 0.96424 1.00000
  Hg1 Hg 0.96409 0.35632 0.00810 1.00000
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