Navigation

HEAS Data Platform · Materials Science Database

Y17Si12

Alexandria ALEX

Alex-ID: agm006216396 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Y17Si12
Alex-ID
agm006216396
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
680.62
ų
Cell a
9.5979
Å
Cell b
9.5979
Å
Cell c
9.5979
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y17Si12
Y
17.00 · 58.6%
Si
12.00 · 41.4%

Energy & Stability

Energy above hull
0.4304
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-184.5971
eV
Raw total energy
-184.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A12B17_3_spg217

Decomposition

Y5Si3 YSi

Computed at

2023-11-28 19:39:26.793772

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: agm006216396).

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 agm006216396
data_agm006216396
_cell_length_a     9.59786
_cell_length_b     9.59786
_cell_length_c     9.59786
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       680.61527
_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 0.70568 0.30184 0.70568 1.00000
  Y2 Y 0.40384 0.69816 0.40384 1.00000
  Y3 Y 0.29432 1.00000 0.59616 1.00000
  Y4 Y 0.59616 0.00000 0.29432 1.00000
  Y5 Y 0.29432 0.59616 1.00000 1.00000
  Y6 Y 0.59616 0.29432 0.00000 1.00000
  Y7 Y 0.40384 0.40384 0.69816 1.00000
  Y8 Y 0.70568 0.70568 0.30184 1.00000
  Y9 Y 0.00000 0.59616 0.29432 1.00000
  Y10 Y 0.00000 0.29432 0.59616 1.00000
  Y11 Y 0.30184 0.70568 0.70568 1.00000
  Y12 Y 0.69816 0.40384 0.40384 1.00000
  Y13 Y 0.00000 0.30341 0.00000 1.00000
  Y14 Y 0.69659 0.69659 0.69659 1.00000
  Y15 Y 0.00000 0.00000 0.30341 1.00000
  Y16 Y 0.30341 0.00000 0.00000 1.00000
  Y17 Y 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.22078 0.84376 0.22078 1.00000
  Si2 Si 0.37702 0.15624 0.37702 1.00000
  Si3 Si 0.77922 1.00000 0.62298 1.00000
  Si4 Si 0.62298 0.00000 0.77922 1.00000
  Si5 Si 0.77922 0.62298 1.00000 1.00000
  Si6 Si 0.62298 0.77922 0.00000 1.00000
  Si7 Si 0.37702 0.37702 0.15624 1.00000
  Si8 Si 0.22078 0.22078 0.84376 1.00000
  Si9 Si 0.00000 0.62298 0.77922 1.00000
  Si10 Si 0.00000 0.77922 0.62298 1.00000
  Si11 Si 0.84376 0.22078 0.22078 1.00000
  Si12 Si 0.15624 0.37702 0.37702 1.00000
Get direct link