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Hg3(TeH2)2

Alexandria ALEX

Alex-ID: agm005671302 · Space group: Cccm (#66)

Basic Information

Formula
Hg3(TeH2)2
Alex-ID
agm005671302
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
448.14
ų
Cell a
9.5309
Å
Cell b
9.5309
Å
Cell c
7.5249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(TeH2)2
Hg
6.00 · 33.3%
Te
4.00 · 22.2%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
0.1662
eV/atom
Corrected total energy
-37.6587
eV
Raw total energy
-37.6587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
2.1214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1043_spg66

Decomposition

HgTe HgH4

Computed at

2023-07-03 12:38:23.410727

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: agm005671302).

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 agm005671302
data_agm005671302
_cell_length_a     9.53089
_cell_length_b     9.53089
_cell_length_c     7.52490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.03395
_cell_volume       448.14057
_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 0.75560 0.24440 0.25000 1.00000
  Hg2 Hg 0.24440 0.75560 0.25000 1.00000
  Hg3 Hg 0.24440 0.75560 0.75000 1.00000
  Hg4 Hg 0.75560 0.24440 0.75000 1.00000
  Hg5 Hg 0.50000 0.50000 0.75000 1.00000
  Hg6 Hg 0.50000 0.50000 0.25000 1.00000
  Te1 Te 0.81796 0.63301 0.50000 1.00000
  Te2 Te 0.63301 0.81796 0.00000 1.00000
  Te3 Te 0.18204 0.36699 0.50000 1.00000
  Te4 Te 0.36699 0.18204 0.00000 1.00000
  H1 H 0.04864 0.11065 0.50000 1.00000
  H2 H 0.11065 0.04864 0.00000 1.00000
  H3 H 0.95136 0.88935 0.50000 1.00000
  H4 H 0.88935 0.95136 0.00000 1.00000
  H5 H 0.77720 0.27187 0.00000 1.00000
  H6 H 0.27187 0.77720 0.50000 1.00000
  H7 H 0.22280 0.72813 0.00000 1.00000
  H8 H 0.72813 0.22280 0.50000 1.00000
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