Rb2SiB4O9
Alexandria ALEXAlex-ID: agm020277867 · Space group: P2_1 (#4)
Basic Information
Formula
Rb2SiB4O9
Alex-ID
agm020277867
Elements
4
Sites
64
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
898.53
ų
Cell a
9.9569
Å
Cell b
6.6969
Å
Cell c
13.4753
Å
α angle
89.79
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2SiB4O9
Rb
8.00 · 12.5%
Si
4.00 · 6.3%
B
16.00 · 25.0%
O
36.00 · 56.3%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-2.8701
eV/atom
Corrected total energy
-498.4538
eV
Raw total energy
-473.1713
eV
Electronic Structure
Indirect band gap
4.4819
eV
Direct band gap
4.4831
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0969
μB
Additional Information
Prototype ID
AB2C4D9_7_spg4
Decomposition
Rb5B19O31 Rb2B4O7 Rb4Si3B6O17
Computed at
2024-08-25 16:02:36.127230
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: agm020277867).
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 agm020277867
data_agm020277867
_cell_length_a 9.95691
_cell_length_b 6.69688
_cell_length_c 13.47529
_cell_angle_alpha 89.78743
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 898.52896
_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 0.63305 0.78092 0.38239 1.00000
Rb2 Rb 0.13305 0.21908 0.61761 1.00000
Rb3 Rb 0.34119 0.26035 0.37365 1.00000
Rb4 Rb 0.84119 0.73965 0.62635 1.00000
Rb5 Rb 0.84744 0.77379 0.13091 1.00000
Rb6 Rb 0.34744 0.22621 0.86909 1.00000
Rb7 Rb 0.56351 0.70832 0.87267 1.00000
Rb8 Rb 0.06351 0.29168 0.12733 1.00000
Si1 Si 0.85024 0.25625 0.36947 1.00000
Si2 Si 0.35024 0.74375 0.63053 1.00000
Si3 Si 0.34234 0.75446 0.11727 1.00000
Si4 Si 0.84234 0.24554 0.88273 1.00000
B1 B 0.01514 0.59251 0.34214 1.00000
B2 B 0.51514 0.40749 0.65786 1.00000
B3 B 0.67937 0.33115 0.04278 1.00000
B4 B 0.17937 0.66885 0.95722 1.00000
B5 B 0.01546 0.92909 0.40390 1.00000
B6 B 0.51546 0.07091 0.59610 1.00000
B7 B 0.67997 0.19771 0.20732 1.00000
B8 B 0.17997 0.80229 0.79268 1.00000
B9 B 0.53921 0.49260 0.16753 1.00000
B10 B 0.03921 0.50740 0.83247 1.00000
B11 B 0.15564 0.67629 0.48734 1.00000
B12 B 0.65564 0.32371 0.51266 1.00000
B13 B 0.03841 0.96356 0.91781 1.00000
B14 B 0.53841 0.03644 0.08219 1.00000
B15 B 0.15173 0.84607 0.25537 1.00000
B16 B 0.65173 0.15393 0.74463 1.00000
O1 O 0.24946 0.90388 0.18632 1.00000
O2 O 0.74946 0.09612 0.81368 1.00000
O3 O 0.75567 0.38518 0.44778 1.00000
O4 O 0.25567 0.61482 0.55222 1.00000
O5 O 0.25898 0.60761 0.04403 1.00000
O6 O 0.75898 0.39239 0.95597 1.00000
O7 O 0.43709 0.90635 0.05110 1.00000
O8 O 0.93709 0.09365 0.94890 1.00000
O9 O 0.93772 0.10044 0.43721 1.00000
O10 O 0.43772 0.89956 0.56279 1.00000
O11 O 0.43171 0.61589 0.19457 1.00000
O12 O 0.93171 0.38411 0.80543 1.00000
O13 O 0.75972 0.12886 0.29086 1.00000
O14 O 0.25972 0.87114 0.70914 1.00000
O15 O 0.93739 0.42221 0.30857 1.00000
O16 O 0.43739 0.57779 0.69143 1.00000
O17 O 0.93266 0.76097 0.37316 1.00000
O18 O 0.43266 0.23903 0.62684 1.00000
O19 O 0.76217 0.26315 0.12431 1.00000
O20 O 0.26217 0.73685 0.87569 1.00000
O21 O 0.59621 0.50986 0.07475 1.00000
O22 O 0.09621 0.49014 0.92525 1.00000
O23 O 0.59229 0.02212 0.17563 1.00000
O24 O 0.09229 0.97788 0.82437 1.00000
O25 O 0.57917 0.17264 0.01226 1.00000
O26 O 0.07917 0.82736 0.98774 1.00000
O27 O 0.10176 0.65554 0.25390 1.00000
O28 O 0.60176 0.34446 0.74610 1.00000
O29 O 0.10998 0.99090 0.31992 1.00000
O30 O 0.60998 0.00910 0.68009 1.00000
O31 O 0.58218 0.36059 0.23858 1.00000
O32 O 0.08218 0.63941 0.76142 1.00000
O33 O 0.11115 0.53189 0.42314 1.00000
O34 O 0.61115 0.46811 0.57686 1.00000
O35 O 0.10492 0.86706 0.48976 1.00000
O36 O 0.60492 0.13294 0.51024 1.00000
