Navigation

HEAS Data Platform · Materials Science Database

K3Ta2Cu3S8

Alexandria ALEX

Alex-ID: agm005239110 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3Ta2Cu3S8
Alex-ID
agm005239110
Elements
4
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
854.92
ų
Cell a
12.3869
Å
Cell b
12.3869
Å
Cell c
14.3992
Å
α angle
62.51
°
β angle
62.51
°
γ angle
26.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ta2Cu3S8
K
6.00 · 18.8%
Ta
4.00 · 12.5%
Cu
6.00 · 18.8%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3071
eV/atom
Corrected total energy
-186.8490
eV
Raw total energy
-176.2337
eV

Electronic Structure

Indirect band gap
2.2003
eV
Direct band gap
2.2736
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_2_spg15

Decomposition

K3Ta2Cu3S8

Computed at

2023-04-20 08:20:20.412098

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: agm005239110).

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 agm005239110
data_agm005239110
_cell_length_a     12.38688
_cell_length_b     12.38688
_cell_length_c     14.39916
_cell_angle_alpha  62.50781
_cell_angle_beta   62.50781
_cell_angle_gamma  26.06687
_cell_volume       854.92205
_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 0.75513 0.64697 0.39792 1.00000
  K2 K 0.35303 0.24487 0.10208 1.00000
  K3 K 0.24487 0.35303 0.60208 1.00000
  K4 K 0.64697 0.75513 0.89792 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.17091 0.58459 0.27468 1.00000
  Ta2 Ta 0.41541 0.82909 0.22532 1.00000
  Ta3 Ta 0.82909 0.41541 0.72532 1.00000
  Ta4 Ta 0.58459 0.17091 0.77468 1.00000
  Cu1 Cu 0.28885 0.71115 0.25000 1.00000
  Cu2 Cu 0.71115 0.28885 0.75000 1.00000
  Cu3 Cu 0.91143 0.32569 0.22490 1.00000
  Cu4 Cu 0.67431 0.08857 0.27510 1.00000
  Cu5 Cu 0.08857 0.67431 0.77510 1.00000
  Cu6 Cu 0.32569 0.91143 0.72490 1.00000
  S1 S 0.97155 0.85426 0.36836 1.00000
  S2 S 0.14574 0.02845 0.13164 1.00000
  S3 S 0.02845 0.14574 0.63164 1.00000
  S4 S 0.85426 0.97155 0.86836 1.00000
  S5 S 0.48872 0.43299 0.15980 1.00000
  S6 S 0.56701 0.51128 0.34020 1.00000
  S7 S 0.51128 0.56701 0.84020 1.00000
  S8 S 0.43299 0.48872 0.65980 1.00000
  S9 S 0.88979 0.80389 0.18082 1.00000
  S10 S 0.19611 0.11021 0.31918 1.00000
  S11 S 0.11021 0.19611 0.81918 1.00000
  S12 S 0.80389 0.88979 0.68082 1.00000
  S13 S 0.74384 0.66134 0.11761 1.00000
  S14 S 0.33866 0.25616 0.38239 1.00000
  S15 S 0.25616 0.33866 0.88239 1.00000
  S16 S 0.66134 0.74384 0.61761 1.00000
Get direct link