K3Sn2P5S18
Alexandria ALEXAlex-ID: agm006228010 · Space group: C2/c (#15)
Basic Information
Formula
K3Sn2P5S18
Alex-ID
agm006228010
Elements
4
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,568.32
ų
Cell a
12.4009
Å
Cell b
12.4009
Å
Cell c
21.7951
Å
α angle
72.57
°
β angle
72.57
°
γ angle
29.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Sn2P5S18
K
6.00 · 10.7%
Sn
4.00 · 7.1%
P
10.00 · 17.9%
S
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9164
eV/atom
Corrected total energy
-276.6316
eV
Raw total energy
-252.7470
eV
Electronic Structure
Indirect band gap
1.3927
eV
Direct band gap
1.4056
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C5D18_5_spg9
Decomposition
K3Sn2P5S18
Computed at
2024-10-21 14:37:40
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: agm006228010).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006228010
data_agm006228010
_cell_length_a 12.40094
_cell_length_b 12.40094
_cell_length_c 21.79508
_cell_angle_alpha 72.56845
_cell_angle_beta 72.56845
_cell_angle_gamma 29.48001
_cell_volume 1568.31914
_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 0.64924 0.02505 0.68216 1.00000
K2 K 0.35076 0.97495 0.31784 1.00000
K3 K 0.97495 0.35076 0.81784 1.00000
K4 K 0.02505 0.64924 0.18216 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.60548 0.15572 0.87433 1.00000
Sn2 Sn 0.39452 0.84428 0.12567 1.00000
Sn3 Sn 0.84428 0.39452 0.62567 1.00000
Sn4 Sn 0.15572 0.60548 0.37433 1.00000
P1 P 0.72464 0.27536 0.75000 1.00000
P2 P 0.27536 0.72464 0.25000 1.00000
P3 P 0.30817 0.44984 0.51711 1.00000
P4 P 0.69183 0.55016 0.48289 1.00000
P5 P 0.55016 0.69183 0.98289 1.00000
P6 P 0.44984 0.30817 0.01711 1.00000
P7 P 0.61306 0.89431 0.86302 1.00000
P8 P 0.38694 0.10569 0.13698 1.00000
P9 P 0.10569 0.38694 0.63698 1.00000
P10 P 0.89431 0.61306 0.36302 1.00000
S1 S 0.35208 0.23211 0.55736 1.00000
S2 S 0.64792 0.76789 0.44264 1.00000
S3 S 0.76789 0.64792 0.94264 1.00000
S4 S 0.23211 0.35208 0.05736 1.00000
S5 S 0.75011 0.98931 0.98908 1.00000
S6 S 0.24989 0.01069 0.01092 1.00000
S7 S 0.01069 0.24989 0.51092 1.00000
S8 S 0.98931 0.75011 0.48908 1.00000
S9 S 0.89032 0.07298 0.83260 1.00000
S10 S 0.10968 0.92702 0.16740 1.00000
S11 S 0.92702 0.10968 0.66740 1.00000
S12 S 0.07298 0.89032 0.33260 1.00000
S13 S 0.53104 0.88873 0.80039 1.00000
S14 S 0.46896 0.11127 0.19961 1.00000
S15 S 0.11127 0.46896 0.69961 1.00000
S16 S 0.88873 0.53104 0.30039 1.00000
S17 S 0.20145 0.13573 0.66766 1.00000
S18 S 0.79855 0.86427 0.33234 1.00000
S19 S 0.86427 0.79855 0.83234 1.00000
S20 S 0.13573 0.20145 0.16766 1.00000
S21 S 0.35405 0.20087 0.89516 1.00000
S22 S 0.64595 0.79913 0.10484 1.00000
S23 S 0.79913 0.64595 0.60484 1.00000
S24 S 0.20087 0.35405 0.39516 1.00000
S25 S 0.49426 0.69099 0.56849 1.00000
S26 S 0.50574 0.30901 0.43151 1.00000
S27 S 0.30901 0.50574 0.93151 1.00000
S28 S 0.69099 0.49426 0.06849 1.00000
S29 S 0.39041 0.46669 0.57381 1.00000
S30 S 0.60959 0.53331 0.42619 1.00000
S31 S 0.53331 0.60959 0.92619 1.00000
S32 S 0.46669 0.39041 0.07381 1.00000
S33 S 0.46950 0.38113 0.76256 1.00000
S34 S 0.53050 0.61887 0.23744 1.00000
S35 S 0.61887 0.53050 0.73744 1.00000
S36 S 0.38113 0.46950 0.26256 1.00000
