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Y6C2Se3S

Alexandria ALEX

Alex-ID: agm045155282 · Space group: C2/m (#12)

Basic Information

Formula
Y6C2Se3S
Alex-ID
agm045155282
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.74
ų
Cell a
6.6676
Å
Cell b
6.6676
Å
Cell c
6.9525
Å
α angle
80.81
°
β angle
80.81
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6C2Se3S
Y
6.00 · 50.0%
C
2.00 · 16.7%
Se
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5156
eV/atom
Corrected total energy
-90.0131
eV
Raw total energy
-89.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
2.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Y6C2Se3S

Computed at

2024-11-07 00:04:03.161630

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: agm045155282).

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 agm045155282
data_agm045155282
_cell_length_a     6.66762
_cell_length_b     6.66762
_cell_length_c     6.95246
_cell_angle_alpha  80.81370
_cell_angle_beta   80.81370
_cell_angle_gamma  119.97664
_cell_volume       253.73557
_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 0.57169 0.92967 0.71161 1.00000
  Y2 Y 0.71188 0.71188 0.29169 1.00000
  Y3 Y 0.42831 0.07033 0.28839 1.00000
  Y4 Y 0.92967 0.57169 0.71161 1.00000
  Y5 Y 0.28812 0.28812 0.70831 1.00000
  Y6 Y 0.07033 0.42831 0.28839 1.00000
  C1 C 0.66730 0.33270 0.50000 1.00000
  C2 C 0.33270 0.66730 0.50000 1.00000
  Se1 Se 0.83992 0.16008 0.00000 1.00000
  Se2 Se 0.16008 0.83992 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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