Hg3Bi2(TeCl4)2

Alexandria ALEX

Alex-ID: agm003239552 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Hg3Bi2(TeCl4)2

Alex-ID

agm003239552

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

935.58

Å³

Cell a

9.8167

Cell b

9.8167

Cell c

13.7102

α angle

76.70

β angle

76.70

γ angle

47.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg3Bi2(TeCl4)2

6.00 · 20.0%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0303

eV/atom

Corrected total energy

-81.2259

Raw total energy

-81.2259

Electronic Structure

Indirect band gap

2.9706

Direct band gap

2.9906

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B2C3D8_16_spg15

Decomposition

Hg3Bi2(TeCl4)2

Computed at

2021-12-23 18:37:56.041991

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: agm003239552).

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 agm003239552
data_agm003239552
_cell_length_a     9.81665
_cell_length_b     9.81665
_cell_length_c     13.71019
_cell_angle_alpha  76.70322
_cell_angle_beta   76.70322
_cell_angle_gamma  47.01313
_cell_volume       935.58261
_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 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.26135 0.23644 0.74505 1.00000
  Hg4 Hg 0.76356 0.73865 0.75495 1.00000
  Hg5 Hg 0.73865 0.76356 0.25495 1.00000
  Hg6 Hg 0.23644 0.26135 0.24505 1.00000
  Bi1 Bi 0.19411 0.72650 0.93779 1.00000
  Bi2 Bi 0.27350 0.80589 0.56221 1.00000
  Bi3 Bi 0.80589 0.27350 0.06221 1.00000
  Bi4 Bi 0.72650 0.19411 0.43779 1.00000
  Te1 Te 0.58991 0.07965 0.80606 1.00000
  Te2 Te 0.92035 0.41009 0.69394 1.00000
  Te3 Te 0.41009 0.92035 0.19394 1.00000
  Te4 Te 0.07965 0.58991 0.30606 1.00000
  Cl1 Cl 0.42404 0.37538 0.03483 1.00000
  Cl2 Cl 0.62462 0.57596 0.46517 1.00000
  Cl3 Cl 0.57596 0.62462 0.96517 1.00000
  Cl4 Cl 0.37538 0.42404 0.53483 1.00000
  Cl5 Cl 0.17350 0.62545 0.77786 1.00000
  Cl6 Cl 0.37455 0.82650 0.72214 1.00000
  Cl7 Cl 0.82650 0.37455 0.22214 1.00000
  Cl8 Cl 0.62545 0.17350 0.27786 1.00000
  Cl9 Cl 0.93552 0.72053 0.02434 1.00000
  Cl10 Cl 0.27947 0.06448 0.47566 1.00000
  Cl11 Cl 0.06448 0.27947 0.97566 1.00000
  Cl12 Cl 0.72053 0.93552 0.52434 1.00000
  Cl13 Cl 0.10606 0.89158 0.11297 1.00000
  Cl14 Cl 0.10842 0.89394 0.38703 1.00000
  Cl15 Cl 0.89394 0.10842 0.88703 1.00000
  Cl16 Cl 0.89158 0.10606 0.61297 1.00000

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