Rb2Y(Si2O5)3
Alexandria ALEXAlex-ID: agm020276889 · Space group: C2/c (#15)
Basic Information
Formula
Rb2Y(Si2O5)3
Alex-ID
agm020276889
Elements
4
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
737.36
ų
Cell a
10.0591
Å
Cell b
10.0591
Å
Cell c
12.0877
Å
α angle
53.65
°
β angle
126.35
°
γ angle
126.21
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2Y(Si2O5)3
Rb
4.00 · 8.3%
Y
2.00 · 4.2%
Si
12.00 · 25.0%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0263
eV/atom
Formation energy
-3.1483
eV/atom
Corrected total energy
-381.7388
eV
Raw total energy
-360.6701
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
14.8242
Total magnetisation
2.2721
μB
Additional Information
Prototype ID
AB2C6D15_13_spg15
Decomposition
RbO4 Y2Si2O7 Rb3Y(SiO3)3 SiO2
Computed at
2025-01-18 19:57:01
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: agm020276889).
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 agm020276889
data_agm020276889
_cell_length_a 10.05907
_cell_length_b 10.05907
_cell_length_c 12.08775
_cell_angle_alpha 53.64706
_cell_angle_beta 126.35294
_cell_angle_gamma 126.20755
_cell_volume 737.35938
_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
Rb1 Rb 0.90485 0.74746 0.65944 1.00000
Rb2 Rb 0.74746 0.90485 0.84056 1.00000
Rb3 Rb 0.09515 0.25254 0.34056 1.00000
Rb4 Rb 0.25254 0.09515 0.15944 1.00000
Y1 Y 0.16521 0.16521 0.75000 1.00000
Y2 Y 0.83479 0.83479 0.25000 1.00000
Si1 Si 0.24331 0.80276 0.57207 1.00000
Si2 Si 0.80276 0.24331 0.92793 1.00000
Si3 Si 0.57412 0.38249 0.41423 1.00000
Si4 Si 0.42588 0.61751 0.58577 1.00000
Si5 Si 0.43832 0.11025 0.67749 1.00000
Si6 Si 0.19724 0.75669 0.07207 1.00000
Si7 Si 0.61751 0.42588 0.91423 1.00000
Si8 Si 0.56168 0.88975 0.32251 1.00000
Si9 Si 0.38249 0.57412 0.08577 1.00000
Si10 Si 0.88975 0.56168 0.17749 1.00000
Si11 Si 0.75669 0.19724 0.42793 1.00000
Si12 Si 0.11025 0.43832 0.82251 1.00000
O1 O 0.64194 0.24415 0.44782 1.00000
O2 O 0.28276 0.47862 0.96991 1.00000
O3 O 0.71724 0.52138 0.03009 1.00000
O4 O 0.59181 0.59181 0.75000 1.00000
O5 O 0.47862 0.28276 0.53009 1.00000
O6 O 0.60132 0.06922 0.32954 1.00000
O7 O 0.40819 0.40819 0.25000 1.00000
O8 O 0.62004 0.13380 0.82307 1.00000
O9 O 0.26548 0.43086 0.57825 1.00000
O10 O 0.37996 0.86620 0.17693 1.00000
O11 O 0.43086 0.26548 0.92175 1.00000
O12 O 0.39868 0.93078 0.67046 1.00000
O13 O 0.06922 0.60132 0.17046 1.00000
O14 O 0.88582 0.10148 0.58155 1.00000
O15 O 0.24415 0.64194 0.05218 1.00000
O16 O 0.75585 0.35806 0.94782 1.00000
O17 O 0.52138 0.71724 0.46991 1.00000
O18 O 0.86620 0.37996 0.32307 1.00000
O19 O 0.26814 0.09029 0.67889 1.00000
O20 O 0.56914 0.73452 0.07825 1.00000
O21 O 0.11418 0.89852 0.41845 1.00000
O22 O 0.09029 0.26814 0.82111 1.00000
O23 O 0.10148 0.88582 0.91845 1.00000
O24 O 0.89852 0.11418 0.08155 1.00000
O25 O 0.90971 0.73186 0.17889 1.00000
O26 O 0.93078 0.39868 0.82954 1.00000
O27 O 0.73452 0.56914 0.42175 1.00000
O28 O 0.73186 0.90971 0.32111 1.00000
O29 O 0.13380 0.62004 0.67693 1.00000
O30 O 0.35806 0.75585 0.55218 1.00000
