K2LiC3(SN)3
Alexandria ALEXAlex-ID: agm005233405 · Space group: Pna2_1 (#33)
Basic Information
Formula
K2LiC3(SN)3
Alex-ID
agm005233405
Elements
5
Sites
48
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,032.42
ų
Cell a
8.6963
Å
Cell b
9.6690
Å
Cell c
12.2783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2LiC3(SN)3
K
8.00 · 16.7%
Li
4.00 · 8.3%
C
12.00 · 25.0%
S
12.00 · 25.0%
N
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0130
eV/atom
Formation energy
-0.6964
eV/atom
Corrected total energy
-305.5478
eV
Raw total energy
-297.5863
eV
Electronic Structure
Indirect band gap
4.4924
eV
Direct band gap
4.5164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3E3_6_spg33
Decomposition
KC2N3 K2S3 K(SN2)2 Li2S C
Computed at
2024-10-06 02:04:01
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: agm005233405).
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 agm005233405
data_agm005233405
_cell_length_a 8.69634
_cell_length_b 9.66901
_cell_length_c 12.27832
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1032.42347
_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 0.03527 0.86590 0.67632 1.00000
K2 K 0.53527 0.13410 0.32368 1.00000
K3 K 0.53527 0.36590 0.82368 1.00000
K4 K 0.03527 0.63410 0.17632 1.00000
K5 K 0.53403 0.87962 0.67162 1.00000
K6 K 0.03403 0.12038 0.32838 1.00000
K7 K 0.03403 0.37962 0.82838 1.00000
K8 K 0.53403 0.62038 0.17162 1.00000
Li1 Li 0.88597 0.53453 0.58508 1.00000
Li2 Li 0.38597 0.46547 0.41492 1.00000
Li3 Li 0.38597 0.03453 0.91492 1.00000
Li4 Li 0.88597 0.96547 0.08508 1.00000
C1 C 0.77854 0.77131 0.45926 1.00000
C2 C 0.27854 0.22869 0.54074 1.00000
C3 C 0.27854 0.27131 0.04074 1.00000
C4 C 0.77854 0.72869 0.95926 1.00000
C5 C 0.23700 0.56423 0.63265 1.00000
C6 C 0.73700 0.43577 0.36735 1.00000
C7 C 0.73700 0.06423 0.86735 1.00000
C8 C 0.23700 0.93577 0.13265 1.00000
C9 C 0.28695 0.75076 0.88645 1.00000
C10 C 0.78695 0.24924 0.11355 1.00000
C11 C 0.78695 0.25076 0.61355 1.00000
C12 C 0.28695 0.74924 0.38645 1.00000
S1 S 0.26411 0.16574 0.66315 1.00000
S2 S 0.76411 0.83426 0.33685 1.00000
S3 S 0.76411 0.66574 0.83685 1.00000
S4 S 0.26411 0.33426 0.16315 1.00000
S5 S 0.92297 0.05946 0.88315 1.00000
S6 S 0.42297 0.94054 0.11685 1.00000
S7 S 0.42297 0.55946 0.61685 1.00000
S8 S 0.92297 0.44054 0.38315 1.00000
S9 S 0.77832 0.10387 0.54868 1.00000
S10 S 0.27832 0.89613 0.45132 1.00000
S11 S 0.27832 0.60387 0.95132 1.00000
S12 S 0.77832 0.39613 0.04868 1.00000
N1 N 0.78993 0.72511 0.54895 1.00000
N2 N 0.28993 0.27489 0.45105 1.00000
N3 N 0.28993 0.22511 0.95105 1.00000
N4 N 0.78993 0.77489 0.04895 1.00000
N5 N 0.10109 0.56732 0.64306 1.00000
N6 N 0.60109 0.43268 0.35694 1.00000
N7 N 0.60109 0.06732 0.85694 1.00000
N8 N 0.10109 0.93268 0.14306 1.00000
N9 N 0.29424 0.85888 0.84013 1.00000
N10 N 0.79424 0.14112 0.15987 1.00000
N11 N 0.79424 0.35888 0.65987 1.00000
N12 N 0.29424 0.64112 0.34013 1.00000
