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Hg6TeF2

Alexandria ALEX

Alex-ID: agm097822604 · Space group: Pm (#6)

Basic Information

Formula
Hg6TeF2
Alex-ID
agm097822604
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
269.01
ų
Cell a
4.6021
Å
Cell b
6.6009
Å
Cell c
9.1164
Å
α angle
76.26
°
β angle
90.08
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6TeF2
Hg
6.00 · 66.7%
Te
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-13.3293
eV
Raw total energy
-13.3293
eV

Electronic Structure

Indirect band gap
0.8272
eV
Direct band gap
0.9208
eV
DOS at Fermi level
-0.0332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6246_spg6

Decomposition

HgTe Hg TeF4

Computed at

2025-04-06 22:54:59

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: agm097822604).

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 agm097822604
data_agm097822604
_cell_length_a     4.60208
_cell_length_b     6.60087
_cell_length_c     9.11644
_cell_angle_alpha  76.25595
_cell_angle_beta   90.08468
_cell_angle_gamma  90.02381
_cell_volume       269.00687
_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 0.27756 0.33161 0.90867 1.00000
  Hg2 Hg 0.27958 0.61768 0.57615 1.00000
  Hg3 Hg 0.27757 0.69721 0.25861 1.00000
  Hg4 Hg 0.77813 0.24793 0.63954 1.00000
  Hg5 Hg 0.77784 0.18505 0.29900 1.00000
  Hg6 Hg 0.27706 0.90366 0.79385 1.00000
  Te1 Te 0.77723 0.56561 0.11949 1.00000
  F1 F 0.27685 0.06429 0.20744 1.00000
  F2 F 0.77819 0.88696 0.44726 1.00000
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