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K2Cu3S3O13

Alexandria ALEX

Alex-ID: agm005256587 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Cu3S3O13
Alex-ID
agm005256587
Elements
4
Sites
84
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,266.43
ų
Cell a
10.7571
Å
Cell b
10.7571
Å
Cell c
14.5065
Å
α angle
71.61
°
β angle
71.61
°
γ angle
53.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu3S3O13
K
8.00 · 9.5%
Cu
12.00 · 14.3%
S
12.00 · 14.3%
O
52.00 · 61.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8351
eV/atom
Corrected total energy
-520.2420
eV
Raw total energy
-475.7614
eV

Electronic Structure

Indirect band gap
0.1503
eV
Direct band gap
0.1518
eV
DOS at Fermi level
12.2915
Total magnetisation
7.7629
μB

Additional Information

Prototype ID

A2B3C3D13_4_spg15

Decomposition

K2Cu3S3O13

Computed at

2023-05-02 05:28:47.484943

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: agm005256587).

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 agm005256587
data_agm005256587
_cell_length_a     10.75708
_cell_length_b     10.75708
_cell_length_c     14.50650
_cell_angle_alpha  71.61074
_cell_angle_beta   71.61074
_cell_angle_gamma  53.76372
_cell_volume       1266.43235
_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 0.94040 0.45016 0.87461 1.00000
  K2 K 0.91603 0.43141 0.44170 1.00000
  K3 K 0.45016 0.94040 0.37461 1.00000
  K4 K 0.56859 0.08397 0.05830 1.00000
  K5 K 0.05960 0.54984 0.12539 1.00000
  K6 K 0.43141 0.91603 0.94170 1.00000
  K7 K 0.08397 0.56859 0.55830 1.00000
  K8 K 0.54984 0.05960 0.62539 1.00000
  Cu1 Cu 0.67625 0.16569 0.29478 1.00000
  Cu2 Cu 0.96142 0.01246 0.85654 1.00000
  Cu3 Cu 0.53689 0.50195 0.84071 1.00000
  Cu4 Cu 0.01246 0.96142 0.35654 1.00000
  Cu5 Cu 0.32375 0.83431 0.70522 1.00000
  Cu6 Cu 0.50195 0.53689 0.34071 1.00000
  Cu7 Cu 0.16569 0.67625 0.79478 1.00000
  Cu8 Cu 0.49805 0.46311 0.65929 1.00000
  Cu9 Cu 0.83431 0.32375 0.20522 1.00000
  Cu10 Cu 0.98754 0.03858 0.64346 1.00000
  Cu11 Cu 0.03858 0.98754 0.14346 1.00000
  Cu12 Cu 0.46311 0.49805 0.15929 1.00000
  S1 S 0.11701 0.18078 0.71472 1.00000
  S2 S 0.18078 0.11701 0.21472 1.00000
  S3 S 0.75718 0.25955 0.00596 1.00000
  S4 S 0.62614 0.66877 0.13700 1.00000
  S5 S 0.25955 0.75718 0.50596 1.00000
  S6 S 0.33123 0.37386 0.36300 1.00000
  S7 S 0.74045 0.24282 0.49404 1.00000
  S8 S 0.81922 0.88299 0.78528 1.00000
  S9 S 0.24282 0.74045 0.99404 1.00000
  S10 S 0.37386 0.33123 0.86300 1.00000
  S11 S 0.66877 0.62614 0.63700 1.00000
  S12 S 0.88299 0.81922 0.28528 1.00000
  O1 O 0.31221 0.44390 0.25755 1.00000
  O2 O 0.19958 0.03119 0.14271 1.00000
  O3 O 0.81381 0.11404 0.97052 1.00000
  O4 O 0.19470 0.37083 0.42144 1.00000
  O5 O 0.72049 0.37369 0.41134 1.00000
  O6 O 0.80530 0.62917 0.57856 1.00000
  O7 O 0.52830 0.79311 0.63195 1.00000
  O8 O 0.44390 0.31221 0.75755 1.00000
  O9 O 0.27951 0.62631 0.58866 1.00000
  O10 O 0.70193 0.39866 0.92485 1.00000
  O11 O 0.39866 0.70193 0.42485 1.00000
  O12 O 0.84854 0.95854 0.68104 1.00000
  O13 O 0.11418 0.75752 0.96263 1.00000
  O14 O 0.28367 0.04162 0.69894 1.00000
  O15 O 0.95854 0.84854 0.18104 1.00000
  O16 O 0.60134 0.29807 0.57515 1.00000
  O17 O 0.11404 0.81381 0.47052 1.00000
  O18 O 0.46481 0.35641 0.90740 1.00000
  O19 O 0.55610 0.68779 0.24245 1.00000
  O20 O 0.15146 0.04146 0.31896 1.00000
  O21 O 0.87979 0.68055 0.29843 1.00000
  O22 O 0.12021 0.31945 0.70157 1.00000
  O23 O 0.10796 0.89204 0.75000 1.00000
  O24 O 0.04162 0.28367 0.19894 1.00000
  O25 O 0.37083 0.19470 0.92144 1.00000
  O26 O 0.29807 0.60134 0.07515 1.00000
  O27 O 0.53519 0.64359 0.09260 1.00000
  O28 O 0.24248 0.88582 0.53737 1.00000
  O29 O 0.18619 0.88596 0.02948 1.00000
  O30 O 0.88582 0.24248 0.03737 1.00000
  O31 O 0.61620 0.38380 0.25000 1.00000
  O32 O 0.35641 0.46481 0.40740 1.00000
  O33 O 0.71633 0.95838 0.30106 1.00000
  O34 O 0.96881 0.80042 0.35729 1.00000
  O35 O 0.68779 0.55610 0.74245 1.00000
  O36 O 0.68055 0.87979 0.79843 1.00000
  O37 O 0.89204 0.10796 0.25000 1.00000
  O38 O 0.95838 0.71633 0.80106 1.00000
  O39 O 0.37369 0.72049 0.91134 1.00000
  O40 O 0.31945 0.12021 0.20157 1.00000
  O41 O 0.20689 0.47170 0.86805 1.00000
  O42 O 0.64359 0.53519 0.59260 1.00000
  O43 O 0.47170 0.20689 0.36805 1.00000
  O44 O 0.38380 0.61620 0.75000 1.00000
  O45 O 0.88596 0.18619 0.52948 1.00000
  O46 O 0.75752 0.11418 0.46263 1.00000
  O47 O 0.03119 0.19958 0.64271 1.00000
  O48 O 0.62631 0.27951 0.08866 1.00000
  O49 O 0.62917 0.80530 0.07856 1.00000
  O50 O 0.79311 0.52830 0.13195 1.00000
  O51 O 0.80042 0.96881 0.85729 1.00000
  O52 O 0.04146 0.15146 0.81896 1.00000
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