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HfHgTe2

Alexandria ALEX

Alex-ID: agm003149271 · Space group: I4_1/amd (#141)

Basic Information

Formula
HfHgTe2
Alex-ID
agm003149271
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
235.65
ų
Cell a
6.0234
Å
Cell b
6.0234
Å
Cell c
7.7670
Å
α angle
67.19
°
β angle
67.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHgTe2
Te
4.00 · 50.0%
Hf
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-34.9445
eV
Raw total energy
-34.9445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.5654
Total magnetisation
1.1816
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Hg HfTe2

Computed at

2023-03-27 00:40:16.226607

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: agm003149271).

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 agm003149271
data_agm003149271
_cell_length_a     6.02337
_cell_length_b     6.02337
_cell_length_c     7.76698
_cell_angle_alpha  67.18514
_cell_angle_beta   67.18514
_cell_angle_gamma  90.00000
_cell_volume       235.64597
_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
  Te1 Te 0.72186 0.72186 0.55627 1.00000
  Te2 Te 0.02814 0.52814 0.94373 1.00000
  Te3 Te 0.27814 0.27814 0.44373 1.00000
  Te4 Te 0.47186 0.97186 0.05627 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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