RbNa5Be8O11
Alexandria ALEXAlex-ID: agm005231014 · Space group: P-1 (#2)
Basic Information
Formula
RbNa5Be8O11
Alex-ID
agm005231014
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
653.00
ų
Cell a
6.4646
Å
Cell b
9.3131
Å
Cell c
12.2114
Å
α angle
103.35
°
β angle
86.55
°
γ angle
114.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNa5Be8O11
Rb
2.00 · 4.0%
Na
10.00 · 20.0%
Be
16.00 · 32.0%
O
22.00 · 44.0%
Energy & Stability
Energy above hull
0.0849
eV/atom
Formation energy
-2.4704
eV/atom
Corrected total energy
-307.3478
eV
Raw total energy
-291.8974
eV
Electronic Structure
Indirect band gap
2.6796
eV
Direct band gap
2.7077
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0741
μB
Additional Information
Prototype ID
AB5C8D11_1_spg2
Decomposition
RbNa5Be8O11
Computed at
2024-10-04 06:01:04
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: agm005231014).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005231014
data_agm005231014
_cell_length_a 6.46461
_cell_length_b 9.31313
_cell_length_c 12.21137
_cell_angle_alpha 103.35261
_cell_angle_beta 86.54758
_cell_angle_gamma 114.00115
_cell_volume 653.00175
_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 0.43539 0.27373 0.92300 1.00000
Rb2 Rb 0.56461 0.72627 0.07700 1.00000
Na1 Na 0.11192 0.60000 0.61752 1.00000
Na2 Na 0.35135 0.81927 0.48914 1.00000
Na3 Na 0.96398 0.63324 0.84898 1.00000
Na4 Na 0.68021 0.67020 0.54761 1.00000
Na5 Na 0.83345 0.03114 0.93457 1.00000
Na6 Na 0.64865 0.18073 0.51086 1.00000
Na7 Na 0.31979 0.32980 0.45239 1.00000
Na8 Na 0.03602 0.36676 0.15102 1.00000
Na9 Na 0.88808 0.40000 0.38248 1.00000
Na10 Na 0.16655 0.96886 0.06543 1.00000
Be1 Be 0.19825 0.14865 0.67430 1.00000
Be2 Be 0.40300 0.59975 0.31941 1.00000
Be3 Be 0.59700 0.40025 0.68059 1.00000
Be4 Be 0.32952 0.87187 0.80955 1.00000
Be5 Be 0.13947 0.99957 0.45856 1.00000
Be6 Be 0.52524 0.95774 0.30571 1.00000
Be7 Be 0.47476 0.04226 0.69429 1.00000
Be8 Be 0.55482 0.67377 0.77640 1.00000
Be9 Be 0.86053 0.00043 0.54144 1.00000
Be10 Be 0.44518 0.32623 0.22360 1.00000
Be11 Be 0.75324 0.98496 0.73244 1.00000
Be12 Be 0.80175 0.85135 0.32570 1.00000
Be13 Be 0.24676 0.01504 0.26756 1.00000
Be14 Be 0.96367 0.08327 0.23621 1.00000
Be15 Be 0.03633 0.91673 0.76379 1.00000
Be16 Be 0.67048 0.12813 0.19045 1.00000
O1 O 0.43061 0.97217 0.18715 1.00000
O2 O 0.02445 0.09836 0.76520 1.00000
O3 O 0.71075 0.44107 0.56915 1.00000
O4 O 0.10712 0.13596 0.55294 1.00000
O5 O 0.53771 0.78715 0.31274 1.00000
O6 O 0.77713 0.10730 0.32747 1.00000
O7 O 0.46229 0.21285 0.68726 1.00000
O8 O 0.22287 0.89270 0.67253 1.00000
O9 O 0.28925 0.55893 0.43085 1.00000
O10 O 0.59582 0.52439 0.79082 1.00000
O11 O 0.12643 0.90515 0.88119 1.00000
O12 O 0.40418 0.47561 0.20918 1.00000
O13 O 0.56939 0.02783 0.81285 1.00000
O14 O 0.33984 0.00455 0.39144 1.00000
O15 O 0.32923 0.69567 0.79574 1.00000
O16 O 0.67077 0.30433 0.20426 1.00000
O17 O 0.76070 0.81251 0.73598 1.00000
O18 O 0.97555 0.90164 0.23480 1.00000
O19 O 0.23930 0.18749 0.26402 1.00000
O20 O 0.87357 0.09485 0.11881 1.00000
O21 O 0.66016 0.99545 0.60856 1.00000
O22 O 0.89288 0.86404 0.44706 1.00000
