Navigation

HEAS Data Platform · Materials Science Database

K2SnGeS5

Alexandria ALEX

Alex-ID: agm005149262 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2SnGeS5
Alex-ID
agm005149262
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
495.35
ų
Cell a
3.7198
Å
Cell b
10.1815
Å
Cell c
13.3031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnGeS5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-1.0588
eV/atom
Corrected total energy
-81.9813
eV
Raw total energy
-75.3467
eV

Electronic Structure

Indirect band gap
0.2656
eV
Direct band gap
0.2679
eV
DOS at Fermi level
1.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

K2Sn2S5 K2Ge2S5

Computed at

2023-01-19 13:53:38.558794

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: agm005149262).

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 agm005149262
data_agm005149262
_cell_length_a     3.71982
_cell_length_b     10.18147
_cell_length_c     13.30311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.52568
_cell_volume       495.35418
_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 0.88514 0.77029 0.80787 1.00000
  K2 K 0.11622 0.23245 0.66800 1.00000
  K3 K 0.11486 0.22971 0.30787 1.00000
  K4 K 0.88378 0.76755 0.16800 1.00000
  Sn1 Sn 0.77168 0.54335 0.53216 1.00000
  Sn2 Sn 0.22832 0.45665 0.03216 1.00000
  Ge1 Ge 0.56541 0.13083 0.93489 1.00000
  Ge2 Ge 0.43459 0.86917 0.43489 1.00000
  S1 S 0.34141 0.68283 0.98695 1.00000
  S2 S 0.67859 0.35718 0.90374 1.00000
  S3 S 0.51503 0.03007 0.79338 1.00000
  S4 S 0.28797 0.57595 0.65919 1.00000
  S5 S 0.95378 0.90756 0.53779 1.00000
  S6 S 0.65859 0.31717 0.48695 1.00000
  S7 S 0.32141 0.64282 0.40374 1.00000
  S8 S 0.48497 0.96993 0.29338 1.00000
  S9 S 0.71203 0.42405 0.15919 1.00000
  S10 S 0.04622 0.09244 0.03779 1.00000
Get direct link