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Li2ZrS3

Alexandria ALEX

Alex-ID: agm005671983 · Space group: Immm (#71)

Basic Information

Formula
Li2ZrS3
Alex-ID
agm005671983
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.63
ų
Cell a
3.6974
Å
Cell b
5.1655
Å
Cell c
11.2901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZrS3
Li
4.00 · 33.3%
Zr
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.7976
eV/atom
Corrected total energy
-71.0872
eV
Raw total energy
-67.1065
eV

Electronic Structure

Indirect band gap
0.9762
eV
Direct band gap
0.9830
eV
DOS at Fermi level
-0.0100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Li2ZrS3

Computed at

2023-08-22 07:56:33.455386

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: agm005671983).

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 agm005671983
data_agm005671983
_cell_length_a     3.69745
_cell_length_b     5.16551
_cell_length_c     11.29007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.63130
_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 0.50000 0.75082 0.83935 1.00000
  Li2 Li 0.00000 0.24918 0.66065 1.00000
  Li3 Li 0.50000 0.75082 0.16065 1.00000
  Li4 Li 0.00000 0.24918 0.33935 1.00000
  Zr1 Zr 0.50000 0.74972 0.50000 1.00000
  Zr2 Zr 0.00000 0.25028 0.00000 1.00000
  S1 S 0.50000 0.24930 0.50000 1.00000
  S2 S 0.00000 0.75070 0.00000 1.00000
  S3 S 0.00000 0.74926 0.34101 1.00000
  S4 S 0.50000 0.25074 0.15899 1.00000
  S5 S 0.00000 0.74926 0.65899 1.00000
  S6 S 0.50000 0.25074 0.84101 1.00000
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