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K2SnAsS5

Alexandria ALEX

Alex-ID: agm005155334 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2SnAsS5
Alex-ID
agm005155334
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
509.45
ų
Cell a
4.1007
Å
Cell b
9.5482
Å
Cell c
13.3222
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnAsS5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.9463
eV/atom
Corrected total energy
-80.0211
eV
Raw total energy
-73.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

KSnAsS5 K2Sn2S5 K3AsS4 K2Sn(AsS3)2

Computed at

2023-01-19 13:53:10.719242

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: agm005155334).

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 agm005155334
data_agm005155334
_cell_length_a     4.10071
_cell_length_b     9.54820
_cell_length_c     13.32219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40010
_cell_volume       509.45377
_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 0.87736 0.75471 0.83060 1.00000
  K2 K 0.12599 0.25198 0.67984 1.00000
  K3 K 0.12264 0.24529 0.33060 1.00000
  K4 K 0.87401 0.74802 0.17984 1.00000
  Sn1 Sn 0.78724 0.57448 0.53576 1.00000
  Sn2 Sn 0.21276 0.42552 0.03576 1.00000
  As1 As 0.57223 0.14446 0.92714 1.00000
  As2 As 0.42777 0.85554 0.42714 1.00000
  S1 S 0.33824 0.67648 0.00499 1.00000
  S2 S 0.68913 0.37827 0.88785 1.00000
  S3 S 0.51050 0.02100 0.79124 1.00000
  S4 S 0.30583 0.61166 0.65304 1.00000
  S5 S 0.94016 0.88032 0.51350 1.00000
  S6 S 0.66176 0.32352 0.50499 1.00000
  S7 S 0.31087 0.62173 0.38785 1.00000
  S8 S 0.48950 0.97900 0.29124 1.00000
  S9 S 0.69417 0.38834 0.15304 1.00000
  S10 S 0.05984 0.11968 0.01350 1.00000
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