KCu3S2ClO9
Alexandria ALEXAlex-ID: agm006229219 · Space group: Pnma (#62)
Basic Information
Formula
KCu3S2ClO9
Alex-ID
agm006229219
Elements
5
Sites
64
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
926.95
ų
Cell a
7.2542
Å
Cell b
9.8364
Å
Cell c
12.9907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCu3S2ClO9
K
4.00 · 6.3%
Cu
12.00 · 18.8%
S
8.00 · 12.5%
Cl
4.00 · 6.3%
O
36.00 · 56.3%
Energy & Stability
Energy above hull
0.0161
eV/atom
Formation energy
-1.6316
eV/atom
Corrected total energy
-375.2805
eV
Raw total energy
-344.6903
eV
Electronic Structure
Indirect band gap
0.0850
eV
Direct band gap
0.0937
eV
DOS at Fermi level
8.2926
Total magnetisation
7.7949
μB
Additional Information
Prototype ID
ABC2D3E9_6_spg33
Decomposition
K2Cu3S3O13 CuSO4 CuO CuCl2
Computed at
2024-10-21 19:32:54
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: agm006229219).
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 agm006229219
data_agm006229219
_cell_length_a 7.25419
_cell_length_b 9.83642
_cell_length_c 12.99068
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 926.95255
_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 0.33686 0.85994 0.42517 1.00000
K2 K 0.83686 0.64006 0.92517 1.00000
K3 K 0.33686 0.35994 0.07483 1.00000
K4 K 0.83686 0.14006 0.57483 1.00000
Cu1 Cu 0.33498 0.34681 0.64824 1.00000
Cu2 Cu 0.83541 0.72075 0.59451 1.00000
Cu3 Cu 0.83498 0.65319 0.35176 1.00000
Cu4 Cu 0.08637 0.50028 0.49988 1.00000
Cu5 Cu 0.33541 0.77925 0.09451 1.00000
Cu6 Cu 0.58637 0.99972 0.99988 1.00000
Cu7 Cu 0.83498 0.15319 0.14824 1.00000
Cu8 Cu 0.08637 0.00028 0.00012 1.00000
Cu9 Cu 0.58637 0.49972 0.50012 1.00000
Cu10 Cu 0.83541 0.22075 0.90549 1.00000
Cu11 Cu 0.33541 0.27925 0.40549 1.00000
Cu12 Cu 0.33498 0.84681 0.85176 1.00000
S1 S 0.83617 0.83722 0.14521 1.00000
S2 S 0.83630 0.43010 0.71167 1.00000
S3 S 0.83630 0.93010 0.78833 1.00000
S4 S 0.33630 0.56990 0.28833 1.00000
S5 S 0.33617 0.66278 0.64521 1.00000
S6 S 0.83617 0.33722 0.35479 1.00000
S7 S 0.33630 0.06990 0.21167 1.00000
S8 S 0.33617 0.16278 0.85479 1.00000
Cl1 Cl 0.33492 0.14356 0.55723 1.00000
Cl2 Cl 0.83492 0.35644 0.05723 1.00000
Cl3 Cl 0.83492 0.85644 0.44277 1.00000
Cl4 Cl 0.33492 0.64356 0.94277 1.00000
O1 O 0.50372 0.16730 0.92452 1.00000
O2 O 0.33675 0.11055 0.32371 1.00000
O3 O 0.00372 0.83270 0.07548 1.00000
O4 O 0.83675 0.38945 0.82371 1.00000
O5 O 0.83613 0.07644 0.00876 1.00000
O6 O 0.50372 0.66730 0.57548 1.00000
O7 O 0.50207 0.62316 0.34159 1.00000
O8 O 0.00207 0.37684 0.65841 1.00000
O9 O 0.67038 0.87671 0.84128 1.00000
O10 O 0.33675 0.61055 0.17629 1.00000
O11 O 0.33583 0.54048 0.71035 1.00000
O12 O 0.83629 0.08337 0.78494 1.00000
O13 O 0.83583 0.45952 0.28965 1.00000
O14 O 0.16895 0.66767 0.57529 1.00000
O15 O 0.17038 0.62329 0.34128 1.00000
O16 O 0.33636 0.78899 0.70593 1.00000
O17 O 0.33629 0.41663 0.28494 1.00000
O18 O 0.83613 0.57644 0.49124 1.00000
O19 O 0.83636 0.21101 0.29407 1.00000
O20 O 0.16895 0.16767 0.92471 1.00000
O21 O 0.33583 0.04048 0.78965 1.00000
O22 O 0.83675 0.88945 0.67629 1.00000
O23 O 0.33613 0.92356 0.99124 1.00000
O24 O 0.66895 0.83233 0.07529 1.00000
O25 O 0.00372 0.33270 0.42452 1.00000
O26 O 0.33636 0.28899 0.79407 1.00000
O27 O 0.33629 0.91663 0.21506 1.00000
O28 O 0.83629 0.58337 0.71506 1.00000
O29 O 0.67038 0.37671 0.65872 1.00000
O30 O 0.00207 0.87684 0.84159 1.00000
O31 O 0.83636 0.71101 0.20593 1.00000
O32 O 0.33613 0.42356 0.50876 1.00000
O33 O 0.17038 0.12329 0.15872 1.00000
O34 O 0.50207 0.12316 0.15841 1.00000
O35 O 0.83583 0.95952 0.21035 1.00000
O36 O 0.66895 0.33233 0.42471 1.00000
