Y15Si9O
Alexandria ALEXAlex-ID: agm008320199 · Space group: P6_3mc (#186)
Basic Information
Formula
Y15Si9O
Alex-ID
agm008320199
Elements
3
Sites
50
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,174.72
ų
Cell a
14.5915
Å
Cell b
14.5915
Å
Cell c
6.3712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y15Si9O
Y
30.00 · 60.0%
Si
18.00 · 36.0%
O
2.00 · 4.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9526
eV/atom
Corrected total energy
-349.0532
eV
Raw total energy
-347.6487
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3639
Total magnetisation
0.0009
μB
Additional Information
Prototype ID
AB9C15_0_spg186
Decomposition
Y15Si9O
Computed at
2025-01-08 16:54:19
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: agm008320199).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008320199
data_agm008320199
_cell_length_a 14.59146
_cell_length_b 14.59146
_cell_length_c 6.37124
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00364
_cell_volume 1174.72485
_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 0.83820 0.82923 0.98282 1.00000
Y2 Y 0.49104 0.16180 0.98282 1.00000
Y3 Y 0.16180 0.17077 0.48282 1.00000
Y4 Y 0.49103 0.82923 0.98281 1.00000
Y5 Y 0.17077 0.50897 0.98281 1.00000
Y6 Y 0.50896 0.83820 0.48282 1.00000
Y7 Y 0.17077 0.16180 0.98282 1.00000
Y8 Y 0.50897 0.17077 0.48281 1.00000
Y9 Y 0.82923 0.49103 0.48281 1.00000
Y10 Y 0.82923 0.83820 0.48282 1.00000
Y11 Y 0.83820 0.50896 0.98282 1.00000
Y12 Y 0.16180 0.49104 0.48282 1.00000
Y13 Y 0.08764 0.67527 0.72179 1.00000
Y14 Y 0.08763 0.91237 0.72178 1.00000
Y15 Y 0.91236 0.32473 0.22179 1.00000
Y16 Y 0.32473 0.91236 0.72179 1.00000
Y17 Y 0.91237 0.08763 0.22178 1.00000
Y18 Y 0.67527 0.08764 0.22179 1.00000
Y19 Y 0.41899 0.33799 0.72371 1.00000
Y20 Y 0.41900 0.58100 0.72371 1.00000
Y21 Y 0.58101 0.66201 0.22371 1.00000
Y22 Y 0.66201 0.58101 0.72371 1.00000
Y23 Y 0.58100 0.41900 0.22371 1.00000
Y24 Y 0.33799 0.41899 0.22371 1.00000
Y25 Y 0.75455 0.00910 0.75276 1.00000
Y26 Y 0.75455 0.24545 0.75276 1.00000
Y27 Y 0.24545 0.99090 0.25276 1.00000
Y28 Y 0.99090 0.24545 0.75276 1.00000
Y29 Y 0.24545 0.75455 0.25276 1.00000
Y30 Y 0.00910 0.75455 0.25276 1.00000
Si1 Si 0.63237 0.76474 0.74645 1.00000
Si2 Si 0.63237 0.36763 0.74644 1.00000
Si3 Si 0.36763 0.23526 0.24645 1.00000
Si4 Si 0.23526 0.36763 0.74645 1.00000
Si5 Si 0.36763 0.63237 0.24644 1.00000
Si6 Si 0.76474 0.63237 0.24645 1.00000
Si7 Si 0.29919 0.09839 0.71385 1.00000
Si8 Si 0.29919 0.70081 0.71387 1.00000
Si9 Si 0.70081 0.90161 0.21385 1.00000
Si10 Si 0.90161 0.70081 0.71385 1.00000
Si11 Si 0.70081 0.29919 0.21387 1.00000
Si12 Si 0.09839 0.29919 0.21385 1.00000
Si13 Si 0.96597 0.43194 0.73844 1.00000
Si14 Si 0.96597 0.03403 0.73844 1.00000
Si15 Si 0.03403 0.56806 0.23844 1.00000
Si16 Si 0.56806 0.03403 0.73844 1.00000
Si17 Si 0.03403 0.96597 0.23844 1.00000
Si18 Si 0.43194 0.96597 0.23844 1.00000
O1 O 0.83333 0.16667 0.98443 1.00000
O2 O 0.16667 0.83333 0.48443 1.00000
