HgTe2(OF5)2

Alexandria ALEX

Alex-ID: agm003239607 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

HgTe2(OF5)2

Alex-ID

agm003239607

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

524.96

Å³

Cell a

10.6566

Cell b

10.6566

Cell c

6.0593

α angle

82.76

β angle

82.76

γ angle

50.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HgTe2(OF5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1251

eV/atom

Corrected total energy

-125.1722

Raw total energy

-122.3631

Electronic Structure

Indirect band gap

2.4712

Direct band gap

2.4841

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_21_spg15

Decomposition

HgTe2(OF5)2

Computed at

2021-12-24 00:15:23.347018

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: agm003239607).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239607
data_agm003239607
_cell_length_a     10.65656
_cell_length_b     10.65656
_cell_length_c     6.05927
_cell_angle_alpha  82.75960
_cell_angle_beta   82.75960
_cell_angle_gamma  50.39076
_cell_volume       524.95578
_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 0.37704 0.62296 0.25000 1.00000
  Hg2 Hg 0.62296 0.37704 0.75000 1.00000
  Te1 Te 0.37489 0.88014 0.83965 1.00000
  Te2 Te 0.11986 0.62511 0.66035 1.00000
  Te3 Te 0.62511 0.11986 0.16035 1.00000
  Te4 Te 0.88014 0.37489 0.33965 1.00000
  O1 O 0.46011 0.66584 0.94832 1.00000
  O2 O 0.33416 0.53989 0.55168 1.00000
  O3 O 0.53989 0.33416 0.05168 1.00000
  O4 O 0.66584 0.46011 0.44832 1.00000
  F1 F 0.32118 0.85132 0.57461 1.00000
  F2 F 0.14868 0.67882 0.92539 1.00000
  F3 F 0.67882 0.14868 0.42539 1.00000
  F4 F 0.85132 0.32118 0.07461 1.00000
  F5 F 0.29154 0.08882 0.72231 1.00000
  F6 F 0.91118 0.70846 0.77769 1.00000
  F7 F 0.70846 0.91118 0.27769 1.00000
  F8 F 0.08882 0.29154 0.22231 1.00000
  F9 F 0.57919 0.79941 0.70308 1.00000
  F10 F 0.20059 0.42081 0.79692 1.00000
  F11 F 0.42081 0.20059 0.29692 1.00000
  F12 F 0.79941 0.57919 0.20308 1.00000
  F13 F 0.42166 0.92121 0.09754 1.00000
  F14 F 0.07879 0.57834 0.40246 1.00000
  F15 F 0.57834 0.07879 0.90246 1.00000
  F16 F 0.92121 0.42166 0.59754 1.00000
  F17 F 0.16428 0.97049 0.96820 1.00000
  F18 F 0.02951 0.83572 0.53180 1.00000
  F19 F 0.83572 0.02951 0.03180 1.00000
  F20 F 0.97049 0.16428 0.46820 1.00000

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