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Tc(HgTe)2

Alexandria ALEX

Alex-ID: agm005407751 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc(HgTe)2
Alex-ID
agm005407751
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.11
ų
Cell a
5.8642
Å
Cell b
5.8642
Å
Cell c
5.8642
Å
α angle
120.68
°
β angle
120.68
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(HgTe)2
Tc
1.00 · 20.0%
Hg
2.00 · 40.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9891
eV/atom
Formation energy
0.8241
eV/atom
Corrected total energy
-13.2510
eV
Raw total energy
-13.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.5475
Total magnetisation
3.4417
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

Hg TcTe2

Computed at

2023-03-17 21:39:09.651853

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: agm005407751).

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 agm005407751
data_agm005407751
_cell_length_a     5.86418
_cell_length_b     5.86418
_cell_length_c     5.86418
_cell_angle_alpha  120.67503
_cell_angle_beta   120.67503
_cell_angle_gamma  88.83474
_cell_volume       141.10930
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66234 0.66234 0.00000 1.00000
  Hg2 Hg 0.33766 0.33766 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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