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Zn2InAuS4

Alexandria ALEX

Alex-ID: agm010744404 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Zn2InAuS4
Alex-ID
agm010744404
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
362.57
ų
Cell a
6.5176
Å
Cell b
6.9605
Å
Cell c
7.9921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2InAuS4
Zn
4.00 · 25.0%
In
2.00 · 12.5%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.8621
eV/atom
Corrected total energy
-64.0196
eV
Raw total energy
-58.7119
eV

Electronic Structure

Indirect band gap
1.5268
eV
Direct band gap
1.5462
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_354_spg31

Decomposition

InAuS2 ZnS

Computed at

2024-04-10 22:06:33.938506

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: agm010744404).

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 agm010744404
data_agm010744404
_cell_length_a     6.51765
_cell_length_b     6.96053
_cell_length_c     7.99209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.57141
_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 0.99921 0.85891 0.75576 1.00000
  Zn2 Zn 0.49921 0.14109 0.25576 1.00000
  Zn3 Zn 0.49921 0.14109 0.74424 1.00000
  Zn4 Zn 0.99921 0.85891 0.24424 1.00000
  In1 In 0.46704 0.66638 0.00000 1.00000
  In2 In 0.96704 0.33362 0.50000 1.00000
  Au1 Au 0.07194 0.43309 0.00000 1.00000
  Au2 Au 0.57194 0.56691 0.50000 1.00000
  S1 S 0.86076 0.70715 0.00000 1.00000
  S2 S 0.36076 0.29285 0.50000 1.00000
  S3 S 0.40612 0.30474 0.00000 1.00000
  S4 S 0.90612 0.69526 0.50000 1.00000
  S5 S 0.35857 0.83279 0.25999 1.00000
  S6 S 0.35857 0.83279 0.74001 1.00000
  S7 S 0.85857 0.16721 0.24001 1.00000
  S8 S 0.85857 0.16721 0.75999 1.00000
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