Navigation

HEAS Data Platform · Materials Science Database

K(AgI2)2

Alexandria ALEX

Alex-ID: agm005999731 · Space group: I-42d (#122)

Basic Information

Formula
K(AgI2)2
Alex-ID
agm005999731
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
580.16
ų
Cell a
9.3607
Å
Cell b
9.3607
Å
Cell c
9.3488
Å
α angle
101.11
°
β angle
101.10
°
γ angle
127.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgI2)2
I
8.00 · 57.1%
K
2.00 · 14.3%
Ag
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.4998
eV/atom
Corrected total energy
-33.0080
eV
Raw total energy
-33.0080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1258_spg122

Decomposition

KI3 AgI KI

Computed at

2023-10-03 04:43:14

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: agm005999731).

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 agm005999731
data_agm005999731
_cell_length_a     9.36071
_cell_length_b     9.36075
_cell_length_c     9.34878
_cell_angle_alpha  101.10536
_cell_angle_beta   101.10490
_cell_angle_gamma  127.97175
_cell_volume       580.16178
_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 0.95551 0.61311 0.75883 1.00000
  I2 I 0.39592 0.13647 0.84262 1.00000
  I3 I 0.85429 0.19669 0.24120 1.00000
  I4 I 0.38647 0.14593 0.34261 1.00000
  I5 I 0.80331 0.04384 0.65738 1.00000
  I6 I 0.29385 0.55329 0.15738 1.00000
  I7 I 0.86311 0.70551 0.25882 1.00000
  I8 I 0.44668 0.60429 0.74118 1.00000
  K1 K 0.25056 0.75056 0.50000 1.00000
  K2 K 0.00055 0.00056 0.00000 1.00000
  Ag1 Ag 0.70399 0.87445 0.32857 1.00000
  Ag2 Ag 0.54588 0.37542 0.67142 1.00000
  Ag3 Ag 0.12445 0.45399 0.82857 1.00000
  Ag4 Ag 0.62543 0.29589 0.17143 1.00000
Get direct link