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ZnCu4Si2HgTe8

Alexandria ALEX

Alex-ID: agm010340101 · Space group: C2 (#5)

Basic Information

Formula
ZnCu4Si2HgTe8
Alex-ID
agm010340101
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
449.47
ų
Cell a
7.3851
Å
Cell b
7.3851
Å
Cell c
12.2678
Å
α angle
65.47
°
β angle
114.53
°
γ angle
130.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu4Si2HgTe8
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Si
2.00 · 12.5%
Hg
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-56.2446
eV
Raw total energy
-56.2446
eV

Electronic Structure

Indirect band gap
0.0780
eV
Direct band gap
0.0780
eV
DOS at Fermi level
0.6711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E8_12_spg5

Decomposition

Si(HgTe2)2 Cu3SiTe4 ZnTe Si HgTe

Computed at

2025-03-02 03:26:24

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: agm010340101).

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 agm010340101
data_agm010340101
_cell_length_a     7.38514
_cell_length_b     7.38514
_cell_length_c     12.26779
_cell_angle_alpha  65.46768
_cell_angle_beta   114.53232
_cell_angle_gamma  130.97861
_cell_volume       449.47139
_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 0.00244 0.00244 0.50000 1.00000
  Cu1 Cu 0.74903 0.25150 0.62108 1.00000
  Cu2 Cu 0.75149 0.24993 0.12824 1.00000
  Cu3 Cu 0.25150 0.74903 0.37892 1.00000
  Cu4 Cu 0.24993 0.75149 0.87176 1.00000
  Si1 Si 0.50120 0.49934 0.74514 1.00000
  Si2 Si 0.49934 0.50120 0.25486 1.00000
  Hg1 Hg 0.99780 0.99780 0.00000 1.00000
  Te1 Te 0.13713 0.40693 0.79398 1.00000
  Te2 Te 0.12801 0.38983 0.30788 1.00000
  Te3 Te 0.61685 0.87406 0.56400 1.00000
  Te4 Te 0.58783 0.86225 0.06862 1.00000
  Te5 Te 0.87406 0.61685 0.43600 1.00000
  Te6 Te 0.86225 0.58783 0.93138 1.00000
  Te7 Te 0.40693 0.13713 0.20602 1.00000
  Te8 Te 0.38983 0.12801 0.69212 1.00000
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