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Zr6CuS2

Alexandria ALEX

Alex-ID: agm002310941 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Zr6CuS2
Alex-ID
agm002310941
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
170.01
ų
Cell a
3.6965
Å
Cell b
7.2874
Å
Cell c
7.2874
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6CuS2
S
2.00 · 22.2%
Cu
1.00 · 11.1%
Zr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.8219
eV/atom
Corrected total energy
-71.1004
eV
Raw total energy
-69.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Zr2S Zr2Cu

Computed at

2018-10-04 20:44:30

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: agm002310941).

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 agm002310941
data_agm002310941
_cell_length_a     3.69652
_cell_length_b     7.28740
_cell_length_c     7.28740
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.00759
_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
  S1 S 0.50000 0.33333 0.66667 1.00000
  S2 S 0.50000 0.66667 0.33333 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.25528 0.00000 1.00000
  Zr2 Zr 0.00000 1.00000 0.58207 1.00000
  Zr3 Zr 0.50000 0.74472 0.74472 1.00000
  Zr4 Zr 0.50000 0.00000 0.25528 1.00000
  Zr5 Zr 0.00000 0.41793 0.41793 1.00000
  Zr6 Zr 0.00000 0.58207 1.00000 1.00000
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