Navigation

HEAS Data Platform · Materials Science Database

K7S2Cl3

Alexandria ALEX

Alex-ID: agm101736372 · Space group: P1 (#1)

Basic Information

Formula
K7S2Cl3
Alex-ID
agm101736372
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.24
ų
Cell a
7.9931
Å
Cell b
7.9259
Å
Cell c
8.7089
Å
α angle
65.97
°
β angle
65.00
°
γ angle
60.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7S2Cl3
K
7.00 · 58.3%
S
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-1.7001
eV/atom
Corrected total energy
-40.1331
eV
Raw total energy
-38.8062
eV

Electronic Structure

Indirect band gap
2.1717
eV
Direct band gap
2.2331
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

A2B3C7_881_spg2

Decomposition

K2S KCl

Computed at

2025-05-17 14:21:53

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: agm101736372).

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 agm101736372
data_agm101736372
_cell_length_a     7.99313
_cell_length_b     7.92591
_cell_length_c     8.70885
_cell_angle_alpha  65.97048
_cell_angle_beta   64.99976
_cell_angle_gamma  60.53546
_cell_volume       421.24310
_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 0.49746 0.61830 0.50351 1.00000
  K2 K 0.00476 0.24630 0.19230 1.00000
  K3 K 0.57814 0.02189 0.17438 1.00000
  K4 K 0.23130 0.57445 0.20610 1.00000
  K5 K 0.98401 0.76134 0.80467 1.00000
  K6 K 0.76917 0.40950 0.82315 1.00000
  K7 K 0.42512 0.00349 0.78798 1.00000
  S1 S 0.62882 0.63448 0.10970 1.00000
  S2 S 0.36487 0.37556 0.88721 1.00000
  Cl1 Cl 0.00842 0.99254 0.00394 1.00000
  Cl2 Cl 0.81047 0.76975 0.51158 1.00000
  Cl3 Cl 0.19746 0.09240 0.49548 1.00000
Get direct link