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Ag(AsI3)2

Alexandria ALEX

Alex-ID: agm005757706 · Space group: C2/m (#12)

Basic Information

Formula
Ag(AsI3)2
Alex-ID
agm005757706
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.98
ų
Cell a
4.4984
Å
Cell b
8.9532
Å
Cell c
9.6001
Å
α angle
105.73
°
β angle
103.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(AsI3)2
Ag
1.00 · 11.1%
As
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.0602
eV/atom
Corrected total energy
-21.9925
eV
Raw total energy
-21.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_161_spg12

Decomposition

AsI3 As AgI

Computed at

2023-07-06 11:21:37.774736

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: agm005757706).

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 agm005757706
data_agm005757706
_cell_length_a     4.49840
_cell_length_b     8.95317
_cell_length_c     9.60010
_cell_angle_alpha  105.72658
_cell_angle_beta   103.54974
_cell_angle_gamma  90.00000
_cell_volume       360.97696
_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 0.50000 0.00000 0.00000 1.00000
  As1 As 0.83534 0.67573 0.67069 1.00000
  As2 As 0.16466 0.32427 0.32931 1.00000
  I1 I 0.32721 0.87986 0.65442 1.00000
  I2 I 0.00990 0.23879 0.01981 1.00000
  I3 I 0.66759 0.55821 0.33518 1.00000
  I4 I 0.99010 0.76121 0.98019 1.00000
  I5 I 0.67279 0.12014 0.34558 1.00000
  I6 I 0.33241 0.44179 0.66482 1.00000
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