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K8InS4

Alexandria ALEX

Alex-ID: agm097323971 · Space group: P1 (#1)

Basic Information

Formula
K8InS4
Alex-ID
agm097323971
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
480.89
ų
Cell a
4.4304
Å
Cell b
10.8880
Å
Cell c
12.0488
Å
α angle
56.46
°
β angle
83.86
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8InS4
K
8.00 · 61.5%
In
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.9993
eV/atom
Corrected total energy
-41.0876
eV
Raw total energy
-38.4337
eV

Electronic Structure

Indirect band gap
0.1733
eV
Direct band gap
0.1760
eV
DOS at Fermi level
2.2931
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

K2S In

Computed at

2025-06-19 08:49:56

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: agm097323971).

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 agm097323971
data_agm097323971
_cell_length_a     4.43036
_cell_length_b     10.88801
_cell_length_c     12.04885
_cell_angle_alpha  56.45790
_cell_angle_beta   83.86427
_cell_angle_gamma  89.29062
_cell_volume       480.88662
_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 0.26383 0.04349 0.25967 1.00000
  K2 K 0.40823 0.61034 0.11901 1.00000
  K3 K 0.14688 0.70602 0.62843 1.00000
  K4 K 0.84027 0.29188 0.68812 1.00000
  K5 K 0.81280 0.70092 0.33723 1.00000
  K6 K 0.81661 0.25255 0.41455 1.00000
  K7 K 0.45283 0.39916 0.95269 1.00000
  K8 K 0.52538 0.85795 0.76897 1.00000
  In1 In 0.36080 0.00145 0.98420 1.00000
  S1 S 0.88716 0.15277 0.00033 1.00000
  S2 S 0.96618 0.61147 0.93229 1.00000
  S3 S 0.32197 0.44653 0.44167 1.00000
  S4 S 0.69707 0.92547 0.47285 1.00000
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