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TiHgTe2

Alexandria ALEX

Alex-ID: agm003624596 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiHgTe2
Alex-ID
agm003624596
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
269.39
ų
Cell a
3.7370
Å
Cell b
3.7370
Å
Cell c
22.2737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiHgTe2
Ti
2.00 · 25.0%
Hg
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.4888
eV/atom
Corrected total energy
-32.9887
eV
Raw total energy
-32.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7358_spg194

Decomposition

Hg TiTe2

Computed at

2022-04-15 05:51:40.151588

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: agm003624596).

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 agm003624596
data_agm003624596
_cell_length_a     3.73703
_cell_length_b     3.73703
_cell_length_c     22.27365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.38678
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.75000 1.00000
  Hg2 Hg 0.33333 0.66667 0.25000 1.00000
  Te1 Te 0.33333 0.66667 0.42158 1.00000
  Te2 Te 0.66667 0.33333 0.92158 1.00000
  Te3 Te 0.33333 0.66667 0.07842 1.00000
  Te4 Te 0.66667 0.33333 0.57842 1.00000
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