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Zr2In2S5

Alexandria ALEX

Alex-ID: agm009071391 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr2In2S5
Alex-ID
agm009071391
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
409.36
ų
Cell a
8.5716
Å
Cell b
8.5716
Å
Cell c
7.2635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2In2S5
Zr
4.00 · 22.2%
In
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-1.3747
eV/atom
Corrected total energy
-111.2909
eV
Raw total energy
-104.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.6373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

InS Zr4InS8 In

Computed at

2024-05-15 18:32:05.638221

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: agm009071391).

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 agm009071391
data_agm009071391
_cell_length_a     8.57156
_cell_length_b     8.57156
_cell_length_c     7.26348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.90712
_cell_volume       409.36279
_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
  Zr1 Zr 0.15712 0.15712 0.84298 1.00000
  Zr2 Zr 0.84288 0.84288 0.15702 1.00000
  Zr3 Zr 0.34288 0.34288 0.34298 1.00000
  Zr4 Zr 0.65712 0.65712 0.65702 1.00000
  In1 In 0.80668 0.19332 0.50000 1.00000
  In2 In 0.30668 0.69332 0.00000 1.00000
  In3 In 0.19332 0.80668 0.50000 1.00000
  In4 In 0.69332 0.30668 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.24816 0.46067 0.64584 1.00000
  S4 S 0.53933 0.75184 0.35416 1.00000
  S5 S 0.03933 0.25184 0.14584 1.00000
  S6 S 0.74816 0.96067 0.85416 1.00000
  S7 S 0.75184 0.53933 0.35416 1.00000
  S8 S 0.46067 0.24816 0.64584 1.00000
  S9 S 0.96067 0.74816 0.85416 1.00000
  S10 S 0.25184 0.03933 0.14584 1.00000
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