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AgAsI4

Alexandria ALEX

Alex-ID: agm002136191 · Space group: Imma (#74)

Basic Information

Formula
AgAsI4
Alex-ID
agm002136191
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
458.00
ų
Cell a
8.7133
Å
Cell b
8.3263
Å
Cell c
8.7280
Å
α angle
61.50
°
β angle
60.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAsI4
I
8.00 · 66.7%
As
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-29.2609
eV
Raw total energy
-29.2609
eV

Electronic Structure

Indirect band gap
0.5789
eV
Direct band gap
0.7545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_63_spg74

Decomposition

AsI3 AgI

Computed at

2018-06-10 20:18:50

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: agm002136191).

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 agm002136191
data_agm002136191
_cell_length_a     8.71330
_cell_length_b     8.32626
_cell_length_c     8.72795
_cell_angle_alpha  61.50136
_cell_angle_beta   60.05554
_cell_angle_gamma  90.00000
_cell_volume       458.00454
_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
  I1 I 0.77062 0.26653 0.45876 1.00000
  I2 I 0.77063 0.77462 0.45875 1.00000
  I3 I 0.24172 0.25735 0.98534 1.00000
  I4 I 0.77293 0.25735 0.98534 1.00000
  I5 I 0.22707 0.74265 0.01466 1.00000
  I6 I 0.22937 0.22538 0.54125 1.00000
  I7 I 0.75828 0.74265 0.01466 1.00000
  I8 I 0.22938 0.73347 0.54124 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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