K2C6Se2S6N6O
Alexandria ALEXAlex-ID: agm005259708 · Space group: P-1 (#2)
Basic Information
Formula
K2C6Se2S6N6O
Alex-ID
agm005259708
Elements
6
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,158.56
ų
Cell a
9.2753
Å
Cell b
10.0488
Å
Cell c
13.6345
Å
α angle
84.78
°
β angle
70.57
°
γ angle
75.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2C6Se2S6N6O
K
4.00 · 8.7%
C
12.00 · 26.1%
Se
4.00 · 8.7%
S
12.00 · 26.1%
N
12.00 · 26.1%
O
2.00 · 4.3%
Energy & Stability
Energy above hull
0.4154
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-289.4491
eV
Raw total energy
-280.0830
eV
Electronic Structure
Indirect band gap
0.8412
eV
Direct band gap
0.8446
eV
DOS at Fermi level
-0.4403
Total magnetisation
3.6584
μB
Additional Information
Prototype ID
AB2C2D6E6F6_0_spg2
Decomposition
Se2N KS3 K(SN2)2 SeS7 K2SO4 C
Computed at
2024-11-12 06:04:42
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: agm005259708).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005259708
data_agm005259708
_cell_length_a 9.27529
_cell_length_b 10.04880
_cell_length_c 13.63449
_cell_angle_alpha 84.77649
_cell_angle_beta 70.56574
_cell_angle_gamma 75.18868
_cell_volume 1158.55924
_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 0.25475 0.03817 0.48478 1.00000
K2 K 0.74525 0.96183 0.51522 1.00000
K3 K 0.83663 0.38619 0.49519 1.00000
K4 K 0.16337 0.61381 0.50481 1.00000
C1 C 0.25843 0.51947 0.76122 1.00000
C2 C 0.74157 0.48053 0.23878 1.00000
C3 C 0.01886 0.24965 0.73515 1.00000
C4 C 0.98114 0.75035 0.26485 1.00000
C5 C 0.96325 0.87632 0.70844 1.00000
C6 C 0.03675 0.12368 0.29156 1.00000
C7 C 0.75461 0.61586 0.72476 1.00000
C8 C 0.24539 0.38414 0.27524 1.00000
C9 C 0.62891 0.19414 0.73433 1.00000
C10 C 0.37109 0.80586 0.26567 1.00000
C11 C 0.36826 0.93875 0.72512 1.00000
C12 C 0.63174 0.06125 0.27488 1.00000
Se1 Se 0.23724 0.23351 0.86751 1.00000
Se2 Se 0.76276 0.76649 0.13249 1.00000
Se3 Se 0.61676 0.90307 0.84964 1.00000
Se4 Se 0.38324 0.09693 0.15036 1.00000
S1 S 0.22247 0.46636 0.88479 1.00000
S2 S 0.77753 0.53364 0.11521 1.00000
S3 S 0.98494 0.25266 0.86329 1.00000
S4 S 0.01506 0.74734 0.13671 1.00000
S5 S 0.88950 0.86183 0.83693 1.00000
S6 S 0.11050 0.13817 0.16307 1.00000
S7 S 0.62775 0.64708 0.84137 1.00000
S8 S 0.37225 0.35292 0.15863 1.00000
S9 S 0.56822 0.16391 0.86162 1.00000
S10 S 0.43178 0.83609 0.13838 1.00000
S11 S 0.31364 0.93806 0.85371 1.00000
S12 S 0.68636 0.06194 0.14629 1.00000
N1 N 0.27984 0.56077 0.67534 1.00000
N2 N 0.72016 0.43923 0.32466 1.00000
N3 N 0.03558 0.24556 0.64595 1.00000
N4 N 0.96442 0.75444 0.35405 1.00000
N5 N 0.01762 0.88549 0.61738 1.00000
N6 N 0.98238 0.11451 0.38262 1.00000
N7 N 0.84962 0.59128 0.64086 1.00000
N8 N 0.15038 0.40872 0.35914 1.00000
N9 N 0.67148 0.21524 0.64409 1.00000
N10 N 0.32852 0.78476 0.35591 1.00000
N11 N 0.40853 0.94112 0.63344 1.00000
N12 N 0.59147 0.05888 0.36656 1.00000
O1 O 0.26918 0.32100 0.47711 1.00000
O2 O 0.73082 0.67900 0.52289 1.00000
