Navigation

HEAS Data Platform · Materials Science Database

K2AgSnI5

Alexandria ALEX

Alex-ID: agm005155529 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2AgSnI5
Alex-ID
agm005155529
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
744.48
ų
Cell a
4.7293
Å
Cell b
10.6389
Å
Cell c
15.1761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AgSnI5
K
4.00 · 22.2%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-49.4986
eV
Raw total energy
-49.4986
eV

Electronic Structure

Indirect band gap
2.0476
eV
Direct band gap
2.0560
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

K6SnI8 AgI SnI2

Computed at

2023-01-07 23:23:48.742127

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: agm005155529).

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 agm005155529
data_agm005155529
_cell_length_a     4.72931
_cell_length_b     10.63889
_cell_length_c     15.17605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.84213
_cell_volume       744.47757
_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 0.87693 0.75386 0.82330 1.00000
  K2 K 0.10601 0.21202 0.67885 1.00000
  K3 K 0.12307 0.24614 0.32330 1.00000
  K4 K 0.89399 0.78798 0.17885 1.00000
  Ag1 Ag 0.55743 0.11486 0.93641 1.00000
  Ag2 Ag 0.44257 0.88514 0.43641 1.00000
  Sn1 Sn 0.79205 0.58411 0.52378 1.00000
  Sn2 Sn 0.20795 0.41589 0.02378 1.00000
  I1 I 0.35715 0.71431 0.00576 1.00000
  I2 I 0.69927 0.39855 0.87713 1.00000
  I3 I 0.49821 0.99642 0.77056 1.00000
  I4 I 0.28424 0.56849 0.66915 1.00000
  I5 I 0.95109 0.90218 0.53903 1.00000
  I6 I 0.64285 0.28569 0.50576 1.00000
  I7 I 0.30073 0.60145 0.37713 1.00000
  I8 I 0.50179 0.00358 0.27056 1.00000
  I9 I 0.71576 0.43151 0.16915 1.00000
  I10 I 0.04891 0.09782 0.03903 1.00000
Get direct link