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Y6AsS5

Alexandria ALEX

Alex-ID: agm033122191 · Space group: C2/m (#12)

Basic Information

Formula
Y6AsS5
Alex-ID
agm033122191
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.64
ų
Cell a
8.8469
Å
Cell b
8.8469
Å
Cell c
7.9065
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6AsS5
Y
6.00 · 50.0%
As
1.00 · 8.3%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.2102
eV/atom
Corrected total energy
-90.5870
eV
Raw total energy
-87.2697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y4AsS3 YS

Computed at

2025-03-09 08:01:42

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: agm033122191).

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 agm033122191
data_agm033122191
_cell_length_a     8.84687
_cell_length_b     8.84687
_cell_length_c     7.90651
_cell_angle_alpha  77.01622
_cell_angle_beta   102.98378
_cell_angle_gamma  154.13995
_cell_volume       262.64426
_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 0.66827 0.33173 0.08251 1.00000
  Y2 Y 0.33463 0.66537 0.41608 1.00000
  Y3 Y 0.33173 0.66827 0.91749 1.00000
  Y4 Y 0.99985 0.00015 0.74559 1.00000
  Y5 Y 0.00015 0.99985 0.25441 1.00000
  Y6 Y 0.66537 0.33463 0.58392 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  S1 S 0.16845 0.83155 0.33496 1.00000
  S2 S 0.83155 0.16845 0.66504 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.16631 0.83369 0.83203 1.00000
  S5 S 0.83369 0.16631 0.16797 1.00000
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