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ZnCu4Sn2HgS8

Alexandria ALEX

Alex-ID: agm010277332 · Space group: P-42m (#111)

Basic Information

Formula
ZnCu4Sn2HgS8
Alex-ID
agm010277332
Elements
5
Sites
16
Space group
P-42m (#111)
Crystal system
tetragonal
Volume
339.23
ų
Cell a
5.5492
Å
Cell b
5.5492
Å
Cell c
11.0162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu4Sn2HgS8
Zn
1.00 · 6.3%
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Hg
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.6832
eV/atom
Corrected total energy
-70.2347
eV
Raw total energy
-64.9271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E8_11_spg111

Decomposition

SnS2 Cu3SnS4 ZnS Hg HgS

Computed at

2024-05-05 19:31:39.833684

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: agm010277332).

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 agm010277332
data_agm010277332
_cell_length_a     5.54923
_cell_length_b     5.54923
_cell_length_c     11.01620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.23179
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.25662 1.00000
  Cu2 Cu 0.50000 0.00000 0.74338 1.00000
  Cu3 Cu 0.50000 0.00000 0.25662 1.00000
  Cu4 Cu 0.00000 0.50000 0.74338 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  S1 S 0.24172 0.24172 0.14471 1.00000
  S2 S 0.75594 0.75594 0.63095 1.00000
  S3 S 0.75828 0.75828 0.14471 1.00000
  S4 S 0.24406 0.24406 0.63095 1.00000
  S5 S 0.24406 0.75594 0.36905 1.00000
  S6 S 0.75828 0.24172 0.85529 1.00000
  S7 S 0.75594 0.24406 0.36905 1.00000
  S8 S 0.24172 0.75828 0.85529 1.00000
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