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Y3InS2

Alexandria ALEX

Alex-ID: agm005803154 · Space group: Cmcm (#63)

Basic Information

Formula
Y3InS2
Alex-ID
agm005803154
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.82
ų
Cell a
4.9329
Å
Cell b
6.6756
Å
Cell c
9.5365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3InS2
Y
6.00 · 50.0%
In
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-1.4792
eV/atom
Corrected total energy
-78.5775
eV
Raw total energy
-75.9237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.9372
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Y5In3S Y3In5 YS

Computed at

2023-08-25 03:35:39.752914

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: agm005803154).

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 agm005803154
data_agm005803154
_cell_length_a     4.93287
_cell_length_b     6.67562
_cell_length_c     9.53653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.68286
_cell_volume       291.81689
_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
  Y1 Y 0.63235 0.26471 0.05059 1.00000
  Y2 Y 0.10661 0.21323 0.75000 1.00000
  Y3 Y 0.63235 0.26471 0.44941 1.00000
  Y4 Y 0.89339 0.78677 0.25000 1.00000
  Y5 Y 0.36765 0.73529 0.94941 1.00000
  Y6 Y 0.36765 0.73529 0.55059 1.00000
  In1 In 0.22237 0.44473 0.25000 1.00000
  In2 In 0.77763 0.55527 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.46791 0.93582 0.25000 1.00000
  S4 S 0.53209 0.06418 0.75000 1.00000
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