Rb6Na3Hf2Ga2Si8Br3O26
Alexandria ALEXAlex-ID: agm010217461 · Space group: C2/m (#12)
Basic Information
Formula
Rb6Na3Hf2Ga2Si8Br3O26
Alex-ID
agm010217461
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
834.41
ų
Cell a
10.0114
Å
Cell b
10.0114
Å
Cell c
9.5067
Å
α angle
81.75
°
β angle
98.25
°
γ angle
65.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb6Na3Hf2Ga2Si8Br3O26
Rb
6.00 · 12.0%
Na
3.00 · 6.0%
Hf
2.00 · 4.0%
Ga
2.00 · 4.0%
Si
8.00 · 16.0%
Br
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0189
eV/atom
Formation energy
-2.9209
eV/atom
Corrected total energy
-359.0906
eV
Raw total energy
-340.8311
eV
Electronic Structure
Indirect band gap
4.2045
eV
Direct band gap
4.2045
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3002
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
Rb2Hf(SiO3)3 Na4Ga3Si3BrO12 RbBr NaBr
Computed at
2025-01-28 13:59:23
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: agm010217461).
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 agm010217461
data_agm010217461
_cell_length_a 10.01139
_cell_length_b 10.01139
_cell_length_c 9.50674
_cell_angle_alpha 81.75008
_cell_angle_beta 98.24992
_cell_angle_gamma 65.29023
_cell_volume 834.40958
_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 0.06361 0.64699 0.10718 1.00000
Rb2 Rb 0.35301 0.93639 0.10718 1.00000
Rb3 Rb 0.93639 0.35301 0.89282 1.00000
Rb4 Rb 0.64699 0.06361 0.89282 1.00000
Rb5 Rb 0.10768 0.89232 0.37436 1.00000
Rb6 Rb 0.89232 0.10768 0.62564 1.00000
Na1 Na 0.62150 0.62150 0.50000 1.00000
Na2 Na 0.37850 0.37850 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.50000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
Ga1 Ga 0.68194 0.68194 0.00000 1.00000
Ga2 Ga 0.31806 0.31806 0.00000 1.00000
Si1 Si 0.63102 0.17596 0.26118 1.00000
Si2 Si 0.82404 0.36898 0.26118 1.00000
Si3 Si 0.36898 0.82404 0.73882 1.00000
Si4 Si 0.17596 0.63102 0.73882 1.00000
Si5 Si 0.73294 0.83990 0.27417 1.00000
Si6 Si 0.16010 0.26706 0.27417 1.00000
Si7 Si 0.26706 0.16010 0.72583 1.00000
Si8 Si 0.83990 0.73294 0.72583 1.00000
Br1 Br 0.60544 0.39456 0.71873 1.00000
Br2 Br 0.39456 0.60544 0.28127 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.90217 0.70776 0.34982 1.00000
O2 O 0.29224 0.09783 0.34982 1.00000
O3 O 0.09783 0.29224 0.65018 1.00000
O4 O 0.70776 0.90217 0.65018 1.00000
O5 O 0.74513 0.00315 0.24817 1.00000
O6 O 0.99685 0.25487 0.24817 1.00000
O7 O 0.25487 0.99685 0.75183 1.00000
O8 O 0.00315 0.74513 0.75183 1.00000
O9 O 0.67434 0.82028 0.11039 1.00000
O10 O 0.17972 0.32566 0.11039 1.00000
O11 O 0.32566 0.17972 0.88961 1.00000
O12 O 0.82028 0.67434 0.88961 1.00000
O13 O 0.51195 0.26503 0.10291 1.00000
O14 O 0.73497 0.48805 0.10291 1.00000
O15 O 0.48805 0.73497 0.89709 1.00000
O16 O 0.26503 0.51195 0.89709 1.00000
O17 O 0.60247 0.85799 0.36623 1.00000
O18 O 0.14201 0.39753 0.36623 1.00000
O19 O 0.39753 0.14201 0.63377 1.00000
O20 O 0.85799 0.60247 0.63377 1.00000
O21 O 0.74344 0.25656 0.29178 1.00000
O22 O 0.25656 0.74344 0.70822 1.00000
O23 O 0.55342 0.16570 0.39839 1.00000
O24 O 0.83430 0.44658 0.39839 1.00000
O25 O 0.44658 0.83430 0.60161 1.00000
O26 O 0.16570 0.55342 0.60161 1.00000
