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Li2Zr2CuS6

Alexandria ALEX

Alex-ID: agm004585409 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Zr2CuS6
Alex-ID
agm004585409
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.86
ų
Cell a
6.3936
Å
Cell b
6.3936
Å
Cell c
6.4673
Å
α angle
98.46
°
β angle
98.46
°
γ angle
121.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2CuS6
Li
2.00 · 18.2%
Zr
2.00 · 18.2%
Cu
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-1.5339
eV/atom
Corrected total energy
-66.7215
eV
Raw total energy
-62.7407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
4.5265
Total magnetisation
0.7654
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

ZrS3 Li2ZrS3 ZrCu2S3

Computed at

2022-06-24 02:47:46.579785

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: agm004585409).

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 agm004585409
data_agm004585409
_cell_length_a     6.39364
_cell_length_b     6.39364
_cell_length_c     6.46731
_cell_angle_alpha  98.45509
_cell_angle_beta   98.45509
_cell_angle_gamma  121.54320
_cell_volume       214.85509
_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
  Li1 Li 0.83343 0.16657 0.00000 1.00000
  Li2 Li 0.16657 0.83343 0.00000 1.00000
  Zr1 Zr 0.33277 0.66723 0.50000 1.00000
  Zr2 Zr 0.66723 0.33277 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76492 0.76492 0.72238 1.00000
  S2 S 0.07564 0.41918 0.74314 1.00000
  S3 S 0.23508 0.23508 0.27762 1.00000
  S4 S 0.41918 0.07564 0.74314 1.00000
  S5 S 0.92436 0.58082 0.25686 1.00000
  S6 S 0.58082 0.92436 0.25686 1.00000
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