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YSi3

Alexandria ALEX

Alex-ID: agm005520102 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YSi3
Alex-ID
agm005520102
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
287.68
ų
Cell a
5.9538
Å
Cell b
5.9538
Å
Cell c
9.3712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSi3
Y
4.00 · 25.0%
Si
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2363
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-94.5629
eV
Raw total energy
-94.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1246
eV
DOS at Fermi level
4.0355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_972_spg194

Decomposition

Y10Si17 Si

Computed at

2023-07-30 02:42:48

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: agm005520102).

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 agm005520102
data_agm005520102
_cell_length_a     5.95378
_cell_length_b     5.95378
_cell_length_c     9.37124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.68192
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33333 0.66667 0.25000 1.00000
  Y4 Y 0.66667 0.33333 0.75000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.50000 0.50000 1.00000
  Si6 Si 0.00000 0.50000 0.50000 1.00000
  Si7 Si 0.80533 0.61066 0.25000 1.00000
  Si8 Si 0.19467 0.38934 0.75000 1.00000
  Si9 Si 0.38934 0.19467 0.25000 1.00000
  Si10 Si 0.80533 0.19467 0.25000 1.00000
  Si11 Si 0.19467 0.80533 0.75000 1.00000
  Si12 Si 0.61066 0.80533 0.75000 1.00000
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