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Zn3In2Hg(AuS4)2

Alexandria ALEX

Alex-ID: agm010743834 · Space group: P1 (#1)

Basic Information

Formula
Zn3In2Hg(AuS4)2
Alex-ID
agm010743834
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.13
ų
Cell a
6.6211
Å
Cell b
6.9581
Å
Cell c
8.0993
Å
α angle
90.02
°
β angle
89.69
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3In2Hg(AuS4)2
Zn
3.00 · 18.8%
In
2.00 · 12.5%
Hg
1.00 · 6.3%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.7731
eV/atom
Corrected total energy
-61.6789
eV
Raw total energy
-56.3712
eV

Electronic Structure

Indirect band gap
0.9798
eV
Direct band gap
0.9798
eV
DOS at Fermi level
-0.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

Hg(AuS)2 In2HgS4 InAuS2 ZnS

Computed at

2024-04-11 01:32:10.920338

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: agm010743834).

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 agm010743834
data_agm010743834
_cell_length_a     6.62113
_cell_length_b     6.95809
_cell_length_c     8.09934
_cell_angle_alpha  90.01712
_cell_angle_beta   89.68617
_cell_angle_gamma  89.74488
_cell_volume       373.13040
_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 0.99284 0.83260 0.25632 1.00000
  Zn2 Zn 0.50410 0.16258 0.76341 1.00000
  Zn3 Zn 0.47215 0.16853 0.26011 1.00000
  In1 In 0.50337 0.69007 0.50209 1.00000
  In2 In 0.98692 0.33527 0.00270 1.00000
  Hg1 Hg 0.00462 0.86466 0.73031 1.00000
  Au1 Au 0.06780 0.28841 0.42367 1.00000
  Au2 Au 0.53068 0.62375 0.04556 1.00000
  S1 S 0.87844 0.66525 0.48681 1.00000
  S2 S 0.36916 0.31204 0.00659 1.00000
  S3 S 0.40145 0.33606 0.51341 1.00000
  S4 S 0.89012 0.68112 0.01137 1.00000
  S5 S 0.39068 0.84541 0.76350 1.00000
  S6 S 0.35327 0.84752 0.25328 1.00000
  S7 S 0.85387 0.20235 0.74124 1.00000
  S8 S 0.83812 0.14439 0.23963 1.00000
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