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Hg2Te3

Alexandria ALEX

Alex-ID: agm005506823 · Space group: Fdd2 (#43)

Basic Information

Formula
Hg2Te3
Alex-ID
agm005506823
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
307.74
ų
Cell a
9.4873
Å
Cell b
8.1743
Å
Cell c
6.9048
Å
α angle
77.47
°
β angle
57.26
°
γ angle
45.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Te3
Hg
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-19.4809
eV
Raw total energy
-19.4809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
3.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

HgTe Te

Computed at

2023-03-20 13:19:46.669000

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: agm005506823).

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 agm005506823
data_agm005506823
_cell_length_a     9.48730
_cell_length_b     8.17432
_cell_length_c     6.90478
_cell_angle_alpha  77.47183
_cell_angle_beta   57.25558
_cell_angle_gamma  45.27259
_cell_volume       307.73938
_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 0.32148 0.79665 0.39701 1.00000
  Hg2 Hg 0.48486 0.39701 0.79665 1.00000
  Hg3 Hg 0.45335 0.92852 0.76514 1.00000
  Hg4 Hg 0.85299 0.76514 0.92852 1.00000
  Te1 Te 0.79124 0.54584 0.31220 1.00000
  Te2 Te 0.35072 0.31220 0.54584 1.00000
  Te3 Te 0.70416 0.45876 0.89928 1.00000
  Te4 Te 0.93780 0.89928 0.45876 1.00000
  Te5 Te 0.05169 0.94831 0.94831 1.00000
  Te6 Te 0.30169 0.19831 0.19831 1.00000
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