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Y4InS2

Alexandria ALEX

Alex-ID: agm006050996 · Space group: Cmcm (#63)

Basic Information

Formula
Y4InS2
Alex-ID
agm006050996
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
353.84
ų
Cell a
3.9541
Å
Cell b
6.8838
Å
Cell c
13.5715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4InS2
Y
8.00 · 57.1%
In
2.00 · 14.3%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5247
eV/atom
Corrected total energy
-95.0999
eV
Raw total energy
-92.4460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Y4InS2

Computed at

2023-10-16 04:58:14

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: agm006050996).

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 agm006050996
data_agm006050996
_cell_length_a     3.95408
_cell_length_b     6.88376
_cell_length_c     13.57153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.69060
_cell_volume       353.83912
_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 0.76609 0.53217 0.11520 1.00000
  Y2 Y 0.76609 0.53217 0.38480 1.00000
  Y3 Y 0.23391 0.46783 0.88480 1.00000
  Y4 Y 0.23391 0.46783 0.61520 1.00000
  Y5 Y 0.92601 0.85201 0.75000 1.00000
  Y6 Y 0.07399 0.14799 0.25000 1.00000
  Y7 Y 0.50000 0.00000 0.00000 1.00000
  Y8 Y 0.50000 0.00000 0.50000 1.00000
  In1 In 0.60754 0.21507 0.75000 1.00000
  In2 In 0.39246 0.78493 0.25000 1.00000
  S1 S 0.13384 0.26768 0.44159 1.00000
  S2 S 0.86616 0.73232 0.94159 1.00000
  S3 S 0.13384 0.26768 0.05841 1.00000
  S4 S 0.86616 0.73232 0.55841 1.00000
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