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K(SI3)2

Alexandria ALEX

Alex-ID: agm097516056 · Space group: P-1 (#2)

Basic Information

Formula
K(SI3)2
Alex-ID
agm097516056
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
451.56
ų
Cell a
6.9819
Å
Cell b
7.0184
Å
Cell c
9.4508
Å
α angle
81.46
°
β angle
97.12
°
γ angle
84.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(SI3)2
K
1.00 · 11.1%
S
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.3595
eV/atom
Corrected total energy
-21.8931
eV
Raw total energy
-20.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4873_spg2

Decomposition

KI3 S5I3 I

Computed at

2025-04-07 07:21:12

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: agm097516056).

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 agm097516056
data_agm097516056
_cell_length_a     6.98191
_cell_length_b     7.01838
_cell_length_c     9.45077
_cell_angle_alpha  81.46354
_cell_angle_beta   97.12206
_cell_angle_gamma  84.72810
_cell_volume       451.56035
_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 0.50035 0.50029 0.25284 1.00000
  S1 S 0.06722 0.08759 0.18985 1.00000
  S2 S 0.93519 0.91323 0.30860 1.00000
  I1 I 0.21621 0.77811 0.89677 1.00000
  I2 I 0.78250 0.22043 0.60381 1.00000
  I3 I 0.99994 0.50061 0.24878 1.00000
  I4 I 0.99909 0.49961 0.74997 1.00000
  I5 I 0.50110 0.00079 0.24930 1.00000
  I6 I 0.49840 0.99935 0.75006 1.00000
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