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Y8As4S3

Alexandria ALEX

Alex-ID: agm005699178 · Space group: C2/m (#12)

Basic Information

Formula
Y8As4S3
Alex-ID
agm005699178
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.03
ų
Cell a
8.0616
Å
Cell b
8.0307
Å
Cell c
8.0307
Å
α angle
90.10
°
β angle
120.02
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8As4S3
Y
8.00 · 53.3%
As
4.00 · 26.7%
S
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.7762
eV/atom
Corrected total energy
-109.3277
eV
Raw total energy
-107.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Y4S3 Y3As2S Y

Computed at

2023-06-29 18:54:40.890913

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: agm005699178).

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 agm005699178
data_agm005699178
_cell_length_a     8.06165
_cell_length_b     8.03075
_cell_length_c     8.03075
_cell_angle_alpha  90.10446
_cell_angle_beta   120.02482
_cell_angle_gamma  120.02482
_cell_volume       367.02501
_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 0.49624 0.24943 0.24943 1.00000
  Y2 Y 0.00000 0.75048 0.24952 1.00000
  Y3 Y 0.00272 0.25226 0.25226 1.00000
  Y4 Y 0.50000 0.74982 0.25018 1.00000
  Y5 Y 0.50000 0.25018 0.74982 1.00000
  Y6 Y 0.99728 0.74774 0.74774 1.00000
  Y7 Y 1.00000 0.24952 0.75048 1.00000
  Y8 Y 0.50376 0.75057 0.75057 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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