Y3Si5N9O
Alexandria ALEXAlex-ID: agm005271073 · Space group: Pbcm (#57)
Basic Information
Formula
Y3Si5N9O
Alex-ID
agm005271073
Elements
4
Sites
72
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
875.49
ų
Cell a
5.0160
Å
Cell b
10.7366
Å
Cell c
16.2566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3Si5N9O
Y
12.00 · 16.7%
Si
20.00 · 27.8%
N
36.00 · 50.0%
O
4.00 · 5.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7606
eV/atom
Corrected total energy
-618.9053
eV
Raw total energy
-616.0961
eV
Electronic Structure
Indirect band gap
2.6110
eV
Direct band gap
3.0270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D9_13_spg57
Decomposition
Y3Si5N9O
Computed at
2024-10-06 08:59:01
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: agm005271073).
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 agm005271073
data_agm005271073
_cell_length_a 5.01599
_cell_length_b 10.73658
_cell_length_c 16.25664
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 875.49437
_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 0.66149 0.92920 0.59967 1.00000
Y2 Y 0.33851 0.07080 0.40033 1.00000
Y3 Y 0.33851 0.42920 0.40033 1.00000
Y4 Y 0.33851 0.57080 0.09967 1.00000
Y5 Y 0.66149 0.57080 0.59967 1.00000
Y6 Y 0.66149 0.42920 0.90033 1.00000
Y7 Y 0.66149 0.07080 0.90033 1.00000
Y8 Y 0.33851 0.92920 0.09967 1.00000
Y9 Y 0.70547 0.75000 0.79557 1.00000
Y10 Y 0.29453 0.25000 0.20443 1.00000
Y11 Y 0.29453 0.75000 0.29557 1.00000
Y12 Y 0.70547 0.25000 0.70443 1.00000
Si1 Si 0.25165 0.75000 0.67003 1.00000
Si2 Si 0.74835 0.25000 0.32997 1.00000
Si3 Si 0.74835 0.75000 0.17003 1.00000
Si4 Si 0.25165 0.25000 0.82997 1.00000
Si5 Si 0.89674 0.89634 0.42378 1.00000
Si6 Si 0.10326 0.10366 0.57622 1.00000
Si7 Si 0.10326 0.39634 0.57622 1.00000
Si8 Si 0.10326 0.60366 0.92378 1.00000
Si9 Si 0.89674 0.60366 0.42378 1.00000
Si10 Si 0.89674 0.39634 0.07622 1.00000
Si11 Si 0.89674 0.10366 0.07622 1.00000
Si12 Si 0.10326 0.89634 0.92378 1.00000
Si13 Si 0.60864 0.75000 0.97288 1.00000
Si14 Si 0.39136 0.25000 0.02712 1.00000
Si15 Si 0.39136 0.75000 0.47288 1.00000
Si16 Si 0.60864 0.25000 0.52712 1.00000
Si17 Si 0.18247 0.00000 0.75000 1.00000
Si18 Si 0.81753 0.00000 0.25000 1.00000
Si19 Si 0.81753 0.50000 0.25000 1.00000
Si20 Si 0.18247 0.50000 0.75000 1.00000
N1 N 0.97645 0.94395 0.82935 1.00000
N2 N 0.02355 0.05605 0.17065 1.00000
N3 N 0.02355 0.44395 0.17065 1.00000
N4 N 0.02355 0.55605 0.32935 1.00000
N5 N 0.97645 0.55605 0.82935 1.00000
N6 N 0.97645 0.44395 0.67065 1.00000
N7 N 0.97645 0.05605 0.67065 1.00000
N8 N 0.02355 0.94395 0.32935 1.00000
N9 N 0.93923 0.75000 0.93669 1.00000
N10 N 0.06077 0.25000 0.06331 1.00000
N11 N 0.06077 0.75000 0.43669 1.00000
N12 N 0.93923 0.25000 0.56331 1.00000
N13 N 0.40490 0.75000 0.57583 1.00000
N14 N 0.59510 0.25000 0.42417 1.00000
N15 N 0.59510 0.75000 0.07583 1.00000
N16 N 0.40490 0.25000 0.92417 1.00000
N17 N 0.44582 0.87997 0.93282 1.00000
N18 N 0.55418 0.12003 0.06718 1.00000
N19 N 0.55418 0.37997 0.06718 1.00000
N20 N 0.55418 0.62003 0.43282 1.00000
N21 N 0.44582 0.62003 0.93282 1.00000
N22 N 0.44582 0.37997 0.56718 1.00000
N23 N 0.44582 0.12003 0.56718 1.00000
N24 N 0.55418 0.87997 0.43282 1.00000
N25 N 0.00000 0.00000 0.00000 1.00000
N26 N 0.00000 0.50000 0.00000 1.00000
N27 N 0.00000 0.50000 0.50000 1.00000
N28 N 0.00000 0.00000 0.50000 1.00000
N29 N 0.38975 0.87915 0.71755 1.00000
N30 N 0.61025 0.12085 0.28245 1.00000
N31 N 0.61025 0.37915 0.28245 1.00000
N32 N 0.61025 0.62085 0.21755 1.00000
N33 N 0.38975 0.62085 0.71755 1.00000
N34 N 0.38975 0.37915 0.78245 1.00000
N35 N 0.38975 0.12085 0.78245 1.00000
N36 N 0.61025 0.87915 0.21755 1.00000
O1 O 0.91833 0.75000 0.66709 1.00000
O2 O 0.08167 0.25000 0.33291 1.00000
O3 O 0.08167 0.75000 0.16709 1.00000
O4 O 0.91833 0.25000 0.83291 1.00000
