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K2Zr3(CuS4)2

Alexandria ALEX

Alex-ID: agm009201520 · Space group: C2/m (#12)

Basic Information

Formula
K2Zr3(CuS4)2
Alex-ID
agm009201520
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.00
ų
Cell a
7.5130
Å
Cell b
7.5130
Å
Cell c
14.0789
Å
α angle
66.21
°
β angle
66.21
°
γ angle
28.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zr3(CuS4)2
K
2.00 · 13.3%
Zr
3.00 · 20.0%
Cu
2.00 · 13.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6734
eV/atom
Corrected total energy
-94.2899
eV
Raw total energy
-88.9822
eV

Electronic Structure

Indirect band gap
0.7131
eV
Direct band gap
0.7687
eV
DOS at Fermi level
-0.0736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_45_spg12

Decomposition

K2Zr3(CuS4)2

Computed at

2024-04-14 13:38:10

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: agm009201520).

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 agm009201520
data_agm009201520
_cell_length_a     7.51304
_cell_length_b     7.51304
_cell_length_c     14.07894
_cell_angle_alpha  66.21285
_cell_angle_beta   66.21285
_cell_angle_gamma  28.88489
_cell_volume       348.99790
_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 0.16570 0.16570 0.70323 1.00000
  K2 K 0.83430 0.83430 0.29677 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.16026 0.16026 0.12071 1.00000
  Zr3 Zr 0.83974 0.83974 0.87929 1.00000
  Cu1 Cu 0.55304 0.55304 0.30539 1.00000
  Cu2 Cu 0.44696 0.44696 0.69461 1.00000
  S1 S 0.14773 0.14773 0.31126 1.00000
  S2 S 0.85227 0.85227 0.68874 1.00000
  S3 S 0.20278 0.20278 0.92314 1.00000
  S4 S 0.79722 0.79722 0.07686 1.00000
  S5 S 0.52891 0.52891 0.15427 1.00000
  S6 S 0.47109 0.47109 0.84573 1.00000
  S7 S 0.40302 0.40302 0.45175 1.00000
  S8 S 0.59698 0.59698 0.54825 1.00000
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