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RbNaUSi2O9

Alexandria ALEX

Alex-ID: agm005258458 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbNaUSi2O9
Alex-ID
agm005258458
Elements
5
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
472.73
ų
Cell a
7.5197
Å
Cell b
8.0163
Å
Cell c
8.2323
Å
α angle
79.34
°
β angle
75.98
°
γ angle
85.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaUSi2O9
Rb
2.00 · 7.1%
Na
2.00 · 7.1%
U
2.00 · 7.1%
Si
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-2.8099
eV/atom
Corrected total energy
-216.7667
eV
Raw total energy
-204.1255
eV

Electronic Structure

Indirect band gap
0.9057
eV
Direct band gap
0.9114
eV
DOS at Fermi level
-0.1893
Total magnetisation
4.0187
μB

Additional Information

Prototype ID

ABCD2E9_20_spg2

Decomposition

Rb2U(SiO3)4 Na2Si2O5 RbO4 Na2U2O7 SiO2

Computed at

2023-05-12 06:55:13.374220

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: agm005258458).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005258458
data_agm005258458
_cell_length_a     7.51974
_cell_length_b     8.01633
_cell_length_c     8.23234
_cell_angle_alpha  79.34381
_cell_angle_beta   75.98120
_cell_angle_gamma  85.06637
_cell_volume       472.72615
_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 0.91411 0.53555 0.78524 1.00000
  Rb2 Rb 0.08589 0.46445 0.21476 1.00000
  Na1 Na 0.61711 0.18446 0.24884 1.00000
  Na2 Na 0.38289 0.81554 0.75116 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.78934 0.85932 0.43623 1.00000
  Si2 Si 0.21066 0.14068 0.56377 1.00000
  Si3 Si 0.20814 0.85173 0.36229 1.00000
  Si4 Si 0.79186 0.14827 0.63771 1.00000
  O1 O 0.67828 0.45977 0.30869 1.00000
  O2 O 0.32172 0.54023 0.69131 1.00000
  O3 O 0.92205 0.22123 0.03494 1.00000
  O4 O 0.07795 0.77877 0.96506 1.00000
  O5 O 0.66009 0.31689 0.65803 1.00000
  O6 O 0.33991 0.68311 0.34197 1.00000
  O7 O 0.79075 0.90884 0.23523 1.00000
  O8 O 0.20925 0.09116 0.76477 1.00000
  O9 O 0.64927 0.71424 0.54509 1.00000
  O10 O 0.35073 0.28576 0.45491 1.00000
  O11 O 0.99682 0.79077 0.46176 1.00000
  O12 O 0.00318 0.20923 0.53824 1.00000
  O13 O 0.27504 0.96228 0.48571 1.00000
  O14 O 0.72496 0.03772 0.51429 1.00000
  O15 O 0.81038 0.02660 0.81757 1.00000
  O16 O 0.18962 0.97340 0.18243 1.00000
  O17 O 0.64278 0.80293 0.87036 1.00000
  O18 O 0.35722 0.19707 0.12964 1.00000
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