Navigation

HEAS Data Platform · Materials Science Database

Y8(GaSi3)3

Alexandria ALEX

Alex-ID: agm008201445 · Space group: C2/m (#12)

Basic Information

Formula
Y8(GaSi3)3
Alex-ID
agm008201445
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.29
ų
Cell a
5.6076
Å
Cell b
5.6076
Å
Cell c
19.6610
Å
α angle
81.73
°
β angle
81.73
°
γ angle
41.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8(GaSi3)3
Y
8.00 · 40.0%
Ga
3.00 · 15.0%
Si
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.7138
eV/atom
Corrected total energy
-123.8755
eV
Raw total energy
-123.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

Y2Ga3Si Y10Si17 YSi

Computed at

2024-05-15 15:15:07.437351

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: agm008201445).

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 agm008201445
data_agm008201445
_cell_length_a     5.60755
_cell_length_b     5.60755
_cell_length_c     19.66099
_cell_angle_alpha  81.72965
_cell_angle_beta   81.72965
_cell_angle_gamma  41.94310
_cell_volume       408.28969
_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 0.53959 0.53959 0.32103 1.00000
  Y2 Y 0.29360 0.29360 0.07025 1.00000
  Y3 Y 0.03349 0.03349 0.82215 1.00000
  Y4 Y 0.78649 0.78649 0.57141 1.00000
  Y5 Y 0.21351 0.21351 0.42859 1.00000
  Y6 Y 0.96651 0.96651 0.17785 1.00000
  Y7 Y 0.70640 0.70640 0.92975 1.00000
  Y8 Y 0.46041 0.46041 0.67897 1.00000
  Ga1 Ga 0.74709 0.74709 0.74963 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.25291 0.25291 0.25037 1.00000
  Si1 Si 0.82722 0.82722 0.32366 1.00000
  Si2 Si 0.57767 0.57767 0.07365 1.00000
  Si3 Si 0.32005 0.32005 0.82364 1.00000
  Si4 Si 0.07329 0.07329 0.57389 1.00000
  Si5 Si 0.92671 0.92671 0.42611 1.00000
  Si6 Si 0.67995 0.67995 0.17636 1.00000
  Si7 Si 0.42233 0.42233 0.92635 1.00000
  Si8 Si 0.17278 0.17278 0.67634 1.00000
  Si9 Si 0.00000 0.00000 0.00000 1.00000
Get direct link