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Y2InCuS5

Alexandria ALEX

Alex-ID: agm005152340 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2InCuS5
Alex-ID
agm005152340
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
358.40
ų
Cell a
3.8264
Å
Cell b
8.3517
Å
Cell c
11.5214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InCuS5
Y
4.00 · 22.2%
In
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-1.6379
eV/atom
Corrected total energy
-110.4673
eV
Raw total energy
-103.8327
eV

Electronic Structure

Indirect band gap
0.3361
eV
Direct band gap
0.3361
eV
DOS at Fermi level
0.3013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

InCuS2 Y2S3

Computed at

2023-01-19 13:53:01.063397

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: agm005152340).

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 agm005152340
data_agm005152340
_cell_length_a     3.82641
_cell_length_b     8.35172
_cell_length_c     11.52144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24288
_cell_volume       358.40125
_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 0.87928 0.75856 0.79800 1.00000
  Y2 Y 0.11179 0.22358 0.68402 1.00000
  Y3 Y 0.12072 0.24144 0.29800 1.00000
  Y4 Y 0.88821 0.77642 0.18402 1.00000
  In1 In 0.80817 0.61634 0.49908 1.00000
  In2 In 0.19183 0.38366 0.99908 1.00000
  Cu1 Cu 0.50042 0.00083 0.98437 1.00000
  Cu2 Cu 0.49958 0.99917 0.48437 1.00000
  S1 S 0.35400 0.70799 0.99888 1.00000
  S2 S 0.70104 0.40207 0.83983 1.00000
  S3 S 0.50458 0.00916 0.78805 1.00000
  S4 S 0.28852 0.57704 0.66312 1.00000
  S5 S 0.95684 0.91367 0.56861 1.00000
  S6 S 0.64600 0.29201 0.49888 1.00000
  S7 S 0.29896 0.59793 0.33983 1.00000
  S8 S 0.49542 0.99084 0.28805 1.00000
  S9 S 0.71148 0.42296 0.16312 1.00000
  S10 S 0.04316 0.08633 0.06861 1.00000
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