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Ag(AuI4)2

Alexandria ALEX

Alex-ID: agm005983751 · Space group: P-1 (#2)

Basic Information

Formula
Ag(AuI4)2
Alex-ID
agm005983751
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
497.61
ų
Cell a
9.3238
Å
Cell b
9.0096
Å
Cell c
8.5699
Å
α angle
104.40
°
β angle
95.58
°
γ angle
130.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(AuI4)2
Ag
1.00 · 9.1%
Au
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-21.7040
eV
Raw total energy
-21.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1202_spg2

Decomposition

AuI3 I AgI

Computed at

2023-09-24 18:07:43

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: agm005983751).

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 agm005983751
data_agm005983751
_cell_length_a     9.32379
_cell_length_b     9.00964
_cell_length_c     8.56987
_cell_angle_alpha  104.40331
_cell_angle_beta   95.58407
_cell_angle_gamma  130.36846
_cell_volume       497.61194
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.09649 0.30313 0.35578 1.00000
  Au2 Au 0.90351 0.69687 0.64422 1.00000
  I1 I 0.06988 0.72534 0.92675 1.00000
  I2 I 0.42893 0.27769 0.13807 1.00000
  I3 I 0.20386 0.25464 0.61551 1.00000
  I4 I 0.79614 0.74536 0.38449 1.00000
  I5 I 0.57107 0.72231 0.86193 1.00000
  I6 I 0.93012 0.27466 0.07325 1.00000
  I7 I 0.34105 0.77682 0.40535 1.00000
  I8 I 0.65895 0.22318 0.59465 1.00000
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