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Y6AsSe5

Alexandria ALEX

Alex-ID: agm032138777 · Space group: C2/m (#12)

Basic Information

Formula
Y6AsSe5
Alex-ID
agm032138777
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.55
ų
Cell a
9.1661
Å
Cell b
9.1661
Å
Cell c
8.1938
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6AsSe5
Y
6.00 · 50.0%
As
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.7558
eV/atom
Corrected total energy
-81.9500
eV
Raw total energy
-81.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y4AsSe3 YSe

Computed at

2024-12-08 03:18:36

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: agm032138777).

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 agm032138777
data_agm032138777
_cell_length_a     9.16609
_cell_length_b     9.16609
_cell_length_c     8.19377
_cell_angle_alpha  76.94608
_cell_angle_beta   103.05392
_cell_angle_gamma  154.19186
_cell_volume       291.55150
_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 0.66175 0.33825 0.08274 1.00000
  Y2 Y 0.33421 0.66579 0.41983 1.00000
  Y3 Y 0.33825 0.66175 0.91726 1.00000
  Y4 Y 0.99920 0.00080 0.75882 1.00000
  Y5 Y 0.00080 0.99920 0.24118 1.00000
  Y6 Y 0.66579 0.33421 0.58017 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.16801 0.83199 0.33388 1.00000
  Se2 Se 0.83199 0.16801 0.66612 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.16824 0.83176 0.83341 1.00000
  Se5 Se 0.83176 0.16824 0.16659 1.00000
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