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Y6SiAs2Se3

Alexandria ALEX

Alex-ID: agm040447065 · Space group: C2/m (#12)

Basic Information

Formula
Y6SiAs2Se3
Alex-ID
agm040447065
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.31
ų
Cell a
7.1282
Å
Cell b
7.1282
Å
Cell c
7.1420
Å
α angle
80.46
°
β angle
99.54
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SiAs2Se3
Y
6.00 · 50.0%
Si
1.00 · 8.3%
As
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.6167
eV/atom
Corrected total energy
-83.3731
eV
Raw total energy
-83.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.2063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y3SiSe2 Y3As2Se

Computed at

2024-12-09 17:10:55

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: agm040447065).

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 agm040447065
data_agm040447065
_cell_length_a     7.12818
_cell_length_b     7.12818
_cell_length_c     7.14202
_cell_angle_alpha  80.46057
_cell_angle_beta   99.53943
_cell_angle_gamma  59.94308
_cell_volume       296.30735
_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 0.40726 0.92138 0.73629 1.00000
  Y2 Y 0.24986 0.75014 0.26324 1.00000
  Y3 Y 0.59274 0.07862 0.26371 1.00000
  Y4 Y 0.07862 0.59274 0.73629 1.00000
  Y5 Y 0.75014 0.24986 0.73676 1.00000
  Y6 Y 0.92138 0.40726 0.26371 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33356 0.33356 0.50000 1.00000
  As2 As 0.66644 0.66644 0.50000 1.00000
  Se1 Se 0.16809 0.16809 0.00000 1.00000
  Se2 Se 0.83191 0.83191 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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