ZnHg4(SbBr2)2

Alexandria ALEX

Alex-ID: agm020156099 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

ZnHg4(SbBr2)2

Alex-ID

agm020156099

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

839.18

Å³

Cell a

8.4219

Cell b

8.3787

Cell c

13.5519

α angle

87.90

β angle

93.34

γ angle

118.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnHg4(SbBr2)2

2.00 · 9.1%

8.00 · 36.4%

4.00 · 18.2%

8.00 · 36.4%

Energy & Stability

Energy above hull

0.0059

eV/atom

Formation energy

-0.3841

eV/atom

Corrected total energy

-43.7669

Raw total energy

-43.7669

Electronic Structure

Indirect band gap

0.7312

Direct band gap

0.8002

DOS at Fermi level

-0.3423

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4_15_spg4

Decomposition

Hg6Sb5Br7 ZnBr2 Sb Hg

Computed at

2025-03-10 00:00:20

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: agm020156099).

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 agm020156099
data_agm020156099
_cell_length_a     8.42194
_cell_length_b     8.37869
_cell_length_c     13.55188
_cell_angle_alpha  87.90096
_cell_angle_beta   93.34001
_cell_angle_gamma  118.46826
_cell_volume       839.18238
_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
  Zn1 Zn 0.95741 0.97495 0.13894 1.00000
  Zn2 Zn 0.05891 0.02679 0.64345 1.00000
  Hg1 Hg 0.64562 0.32754 0.22377 1.00000
  Hg2 Hg 0.56031 0.60591 0.47136 1.00000
  Hg3 Hg 0.34036 0.28291 0.92533 1.00000
  Hg4 Hg 0.10862 0.75139 0.41156 1.00000
  Hg5 Hg 0.26519 0.68409 0.71144 1.00000
  Hg6 Hg 0.45131 0.82730 0.02164 1.00000
  Hg7 Hg 0.67634 0.15847 0.52752 1.00000
  Hg8 Hg 0.90115 0.36854 0.96779 1.00000
  Sb1 Sb 0.40435 0.80352 0.53002 1.00000
  Sb2 Sb 0.76208 0.45846 0.40963 1.00000
  Sb3 Sb 0.56508 0.19183 0.03745 1.00000
  Sb4 Sb 0.23845 0.54631 0.89880 1.00000
  Br1 Br 0.91116 0.20049 0.69727 1.00000
  Br2 Br 0.90186 0.70330 0.67919 1.00000
  Br3 Br 0.96443 0.96526 0.95938 1.00000
  Br4 Br 0.17241 0.87241 0.21002 1.00000
  Br5 Br 0.06693 0.07077 0.46374 1.00000
  Br6 Br 0.03633 0.27890 0.18739 1.00000
  Br7 Br 0.64863 0.74596 0.18348 1.00000
  Br8 Br 0.36307 0.15490 0.72339 1.00000

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