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Y3AsS6

Alexandria ALEX

Alex-ID: agm003574366 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y3AsS6
Alex-ID
agm003574366
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
471.33
ų
Cell a
6.7055
Å
Cell b
8.4871
Å
Cell c
8.4871
Å
α angle
102.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AsS6
Y
6.00 · 30.0%
As
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-1.9441
eV/atom
Corrected total energy
-136.4888
eV
Raw total energy
-128.5273
eV

Electronic Structure

Indirect band gap
1.5943
eV
Direct band gap
1.7072
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

As2S3 Y2S3

Computed at

2022-04-02 03:12:30.020929

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: agm003574366).

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 agm003574366
data_agm003574366
_cell_length_a     6.70553
_cell_length_b     8.48713
_cell_length_c     8.48713
_cell_angle_alpha  102.62414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.33131
_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 0.48265 0.91764 0.71564 1.00000
  Y2 Y 0.98265 0.71564 0.91764 1.00000
  Y3 Y 0.39330 0.40213 0.59787 1.00000
  Y4 Y 0.89330 0.59787 0.40213 1.00000
  Y5 Y 0.98265 0.08236 0.28436 1.00000
  Y6 Y 0.48265 0.28436 0.08236 1.00000
  As1 As 0.01116 0.17759 0.82241 1.00000
  As2 As 0.51116 0.82241 0.17759 1.00000
  S1 S 0.18627 0.69144 0.63765 1.00000
  S2 S 0.68627 0.63765 0.69144 1.00000
  S3 S 0.18245 0.41965 0.90060 1.00000
  S4 S 0.68245 0.90060 0.41965 1.00000
  S5 S 0.24109 0.01595 0.98405 1.00000
  S6 S 0.63707 0.23061 0.76939 1.00000
  S7 S 0.13707 0.76939 0.23061 1.00000
  S8 S 0.74109 0.98405 0.01595 1.00000
  S9 S 0.18245 0.09940 0.58035 1.00000
  S10 S 0.68245 0.58035 0.09940 1.00000
  S11 S 0.18627 0.36235 0.30856 1.00000
  S12 S 0.68627 0.30856 0.36235 1.00000
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