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RbU(BO4)2

Alexandria ALEX

Alex-ID: agm004884545 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbU(BO4)2
Alex-ID
agm004884545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.33
ų
Cell a
5.3111
Å
Cell b
5.3111
Å
Cell c
8.2140
Å
α angle
85.75
°
β angle
85.75
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU(BO4)2
Rb
1.00 · 8.3%
U
1.00 · 8.3%
B
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3020
eV/atom
Formation energy
-2.4927
eV/atom
Corrected total energy
-95.1890
eV
Raw total energy
-89.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
4.3722
Total magnetisation
3.0192
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Rb5B19O31 Rb2U2O7 RbO12 UO3

Computed at

2022-08-10 07:35:39.011495

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: agm004884545).

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 agm004884545
data_agm004884545
_cell_length_a     5.31107
_cell_length_b     5.31107
_cell_length_c     8.21400
_cell_angle_alpha  85.75219
_cell_angle_beta   85.75219
_cell_angle_gamma  59.70825
_cell_volume       199.33096
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  B1 B 0.64221 0.64221 0.20132 1.00000
  B2 B 0.35779 0.35779 0.79868 1.00000
  O1 O 0.66720 0.21315 0.83908 1.00000
  O2 O 0.79008 0.79008 0.12248 1.00000
  O3 O 0.66844 0.66844 0.37118 1.00000
  O4 O 0.33156 0.33156 0.62882 1.00000
  O5 O 0.20992 0.20992 0.87752 1.00000
  O6 O 0.21315 0.66720 0.83908 1.00000
  O7 O 0.78685 0.33280 0.16092 1.00000
  O8 O 0.33280 0.78685 0.16092 1.00000
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