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Y6As3SeS2

Alexandria ALEX

Alex-ID: agm004599541 · Space group: C2/m (#12)

Basic Information

Formula
Y6As3SeS2
Alex-ID
agm004599541
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.23
ų
Cell a
4.0623
Å
Cell b
8.0979
Å
Cell c
9.0704
Å
α angle
102.76
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6As3SeS2
Y
6.00 · 50.0%
As
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.8860
eV/atom
Corrected total energy
-87.1040
eV
Raw total energy
-85.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y4AsS3 Y3As2S Y3As2Se

Computed at

2022-06-29 21:27:57.688563

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: agm004599541).

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 agm004599541
data_agm004599541
_cell_length_a     4.06230
_cell_length_b     8.09795
_cell_length_c     9.07042
_cell_angle_alpha  102.76482
_cell_angle_beta   102.94003
_cell_angle_gamma  90.00000
_cell_volume       283.23393
_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 0.32980 0.91430 0.65960 1.00000
  Y2 Y 0.66748 0.58268 0.33495 1.00000
  Y3 Y 0.67020 0.08570 0.34040 1.00000
  Y4 Y 0.00111 0.25827 0.00221 1.00000
  Y5 Y 0.99889 0.74173 0.99779 1.00000
  Y6 Y 0.33252 0.41732 0.66505 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83475 0.16752 0.66949 1.00000
  As3 As 0.16525 0.83248 0.33051 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83276 0.66649 0.66553 1.00000
  S2 S 0.16724 0.33351 0.33447 1.00000
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