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K(AgI3)2

Alexandria ALEX

Alex-ID: agm097204371 · Space group: P1 (#1)

Basic Information

Formula
K(AgI3)2
Alex-ID
agm097204371
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
430.76
ų
Cell a
4.7293
Å
Cell b
8.4373
Å
Cell c
11.3040
Å
α angle
86.28
°
β angle
74.50
°
γ angle
95.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgI3)2
K
1.00 · 11.1%
Ag
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-19.2705
eV
Raw total energy
-19.2705
eV

Electronic Structure

Indirect band gap
0.0807
eV
Direct band gap
0.3554
eV
DOS at Fermi level
1.7665
Total magnetisation
0.9798
μB

Additional Information

Prototype ID

AB2C6_732_spg65

Decomposition

KI3 AgI I

Computed at

2025-04-07 01:35:09

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: agm097204371).

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 agm097204371
data_agm097204371
_cell_length_a     4.72930
_cell_length_b     8.43733
_cell_length_c     11.30405
_cell_angle_alpha  86.27973
_cell_angle_beta   74.50400
_cell_angle_gamma  95.46777
_cell_volume       430.76380
_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
  K1 K 0.49363 0.33856 0.00837 1.00000
  Ag1 Ag 0.99702 0.81820 0.23203 1.00000
  Ag2 Ag 0.54349 0.25298 0.42004 1.00000
  I1 I 0.31697 0.79079 0.96751 1.00000
  I2 I 0.96272 0.28376 0.56299 1.00000
  I3 I 0.87911 0.48635 0.22322 1.00000
  I4 I 0.15014 0.50837 0.79289 1.00000
  I5 I 0.50488 0.99342 0.26945 1.00000
  I6 I 0.65204 0.02757 0.77349 1.00000
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