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Y6SiSn8

Alexandria ALEX

Alex-ID: agm072734580 · Space group: P1 (#1)

Basic Information

Formula
Y6SiSn8
Alex-ID
agm072734580
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
402.31
ų
Cell a
6.2000
Å
Cell b
7.8960
Å
Cell c
8.4250
Å
α angle
87.30
°
β angle
77.57
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SiSn8
Y
6.00 · 40.0%
Si
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.5708
eV/atom
Corrected total energy
-84.7857
eV
Raw total energy
-84.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
7.8010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_599_spg1

Decomposition

YSi YSn2 YSn

Computed at

2024-10-07 08:01:08.438649

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: agm072734580).

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 agm072734580
data_agm072734580
_cell_length_a     6.20000
_cell_length_b     7.89605
_cell_length_c     8.42495
_cell_angle_alpha  87.30492
_cell_angle_beta   77.56555
_cell_angle_gamma  88.93902
_cell_volume       402.31252
_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 0.48465 0.57475 0.48518 1.00000
  Y2 Y 0.88545 0.07490 0.94434 1.00000
  Y3 Y 0.04798 0.36924 0.25583 1.00000
  Y4 Y 0.88645 0.54344 0.80264 1.00000
  Y5 Y 0.53722 0.03706 0.35083 1.00000
  Y6 Y 0.36584 0.74918 0.02287 1.00000
  Si1 Si 0.35173 0.10658 0.05223 1.00000
  Sn1 Sn 0.70586 0.24843 0.61440 1.00000
  Sn2 Sn 0.69165 0.86679 0.66704 1.00000
  Sn3 Sn 0.18510 0.24477 0.59350 1.00000
  Sn4 Sn 0.82258 0.72064 0.15769 1.00000
  Sn5 Sn 0.32992 0.39981 0.87291 1.00000
  Sn6 Sn 0.19961 0.86259 0.67885 1.00000
  Sn7 Sn 0.58630 0.38697 0.14701 1.00000
  Sn8 Sn 0.05409 0.96796 0.30951 1.00000
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