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Zn(Au3I4)2

Alexandria ALEX

Alex-ID: agm072990187 · Space group: C2/m (#12)

Basic Information

Formula
Zn(Au3I4)2
Alex-ID
agm072990187
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.36
ų
Cell a
7.8153
Å
Cell b
10.2706
Å
Cell c
7.8665
Å
α angle
85.27
°
β angle
87.12
°
γ angle
85.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Au3I4)2
Zn
1.00 · 6.7%
Au
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-34.6398
eV
Raw total energy
-34.6398
eV

Electronic Structure

Indirect band gap
1.1515
eV
Direct band gap
1.1823
eV
DOS at Fermi level
-0.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_120_spg148

Decomposition

AuI ZnI2

Computed at

2024-10-08 19:27:58.792284

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: agm072990187).

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 agm072990187
data_agm072990187
_cell_length_a     7.81529
_cell_length_b     10.27056
_cell_length_c     7.86648
_cell_angle_alpha  85.27357
_cell_angle_beta   87.11711
_cell_angle_gamma  85.08105
_cell_volume       626.36242
_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 0.00000 1.00000
  Au1 Au 0.16145 0.42118 0.49400 1.00000
  Au2 Au 0.49085 0.26141 0.48656 1.00000
  Au3 Au 0.49645 0.42143 0.16013 1.00000
  Au4 Au 0.83855 0.57882 0.50600 1.00000
  Au5 Au 0.50915 0.73859 0.51344 1.00000
  Au6 Au 0.50355 0.57857 0.83987 1.00000
  I1 I 0.21558 0.01705 0.20776 1.00000
  I2 I 0.78442 0.98295 0.79224 1.00000
  I3 I 0.75446 0.25091 0.26417 1.00000
  I4 I 0.18987 0.54932 0.19009 1.00000
  I5 I 0.26715 0.24998 0.74856 1.00000
  I6 I 0.24554 0.74909 0.73583 1.00000
  I7 I 0.81013 0.45068 0.80991 1.00000
  I8 I 0.73285 0.75002 0.25144 1.00000
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