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HfHg3Te2F6

Alexandria ALEX

Alex-ID: agm017201655 · Space group: C2/m (#12)

Basic Information

Formula
HfHg3Te2F6
Alex-ID
agm017201655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.74
ų
Cell a
5.4214
Å
Cell b
7.3075
Å
Cell c
8.0156
Å
α angle
117.05
°
β angle
76.39
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfHg3Te2F6
Hf
1.00 · 8.3%
Hg
3.00 · 25.0%
Te
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3303
eV/atom
Corrected total energy
-53.6384
eV
Raw total energy
-53.6384
eV

Electronic Structure

Indirect band gap
2.5601
eV
Direct band gap
2.7189
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_10_spg12

Decomposition

HfHg8F6 HgTe HfF4 TeF4

Computed at

2024-12-21 11:32:18

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: agm017201655).

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 agm017201655
data_agm017201655
_cell_length_a     5.42139
_cell_length_b     7.30746
_cell_length_c     8.01556
_cell_angle_alpha  117.05139
_cell_angle_beta   76.39442
_cell_angle_gamma  89.96721
_cell_volume       272.74279
_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
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.11972 0.30405 0.60799 1.00000
  Te2 Te 0.88028 0.69595 0.39201 1.00000
  F1 F 0.72019 0.72314 0.84471 1.00000
  F2 F 0.27981 0.27686 0.15529 1.00000
  F3 F 0.70104 0.10077 0.20079 1.00000
  F4 F 0.29896 0.89923 0.79921 1.00000
  F5 F 0.28028 0.87889 0.15611 1.00000
  F6 F 0.71972 0.12111 0.84389 1.00000
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