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RbU2(PO4)3

Alexandria ALEX

Alex-ID: agm030694533 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
RbU2(PO4)3
Alex-ID
agm030694533
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
625.88
ų
Cell a
10.1024
Å
Cell b
10.1024
Å
Cell c
10.1024
Å
α angle
53.94
°
β angle
53.94
°
γ angle
53.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbU2(PO4)3
Rb
2.00 · 5.6%
U
4.00 · 11.1%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1139
eV/atom
Corrected total energy
-310.6437
eV
Raw total energy
-293.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
23.9060
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D12_0_spg15

Decomposition

RbU2(PO4)3

Computed at

2025-01-26 21:48:11

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: agm030694533).

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 agm030694533
data_agm030694533
_cell_length_a     10.10244
_cell_length_b     10.10244
_cell_length_c     10.10244
_cell_angle_alpha  53.94209
_cell_angle_beta   53.94209
_cell_angle_gamma  53.94209
_cell_volume       625.87814
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  U1 U 0.65153 0.65153 0.65153 1.00000
  U2 U 0.84847 0.84847 0.84847 1.00000
  U3 U 0.34847 0.34847 0.34847 1.00000
  U4 U 0.15153 0.15153 0.15153 1.00000
  P1 P 0.45995 0.04005 0.75000 1.00000
  P2 P 0.75000 0.45995 0.04005 1.00000
  P3 P 0.04005 0.75000 0.45995 1.00000
  P4 P 0.54005 0.95995 0.25000 1.00000
  P5 P 0.25000 0.54005 0.95995 1.00000
  P6 P 0.95995 0.25000 0.54005 1.00000
  O1 O 0.07348 0.91675 0.29845 1.00000
  O2 O 0.29845 0.07348 0.91675 1.00000
  O3 O 0.91675 0.29845 0.07348 1.00000
  O4 O 0.58325 0.42652 0.20155 1.00000
  O5 O 0.20155 0.58325 0.42652 1.00000
  O6 O 0.42652 0.20155 0.58325 1.00000
  O7 O 0.92652 0.08325 0.70155 1.00000
  O8 O 0.70155 0.92652 0.08325 1.00000
  O9 O 0.08325 0.70155 0.92652 1.00000
  O10 O 0.41675 0.57348 0.79845 1.00000
  O11 O 0.79845 0.41675 0.57348 1.00000
  O12 O 0.57348 0.79845 0.41675 1.00000
  O13 O 0.87448 0.74659 0.48607 1.00000
  O14 O 0.48607 0.87448 0.74659 1.00000
  O15 O 0.74659 0.48607 0.87448 1.00000
  O16 O 0.75341 0.62552 0.01393 1.00000
  O17 O 0.01393 0.75341 0.62552 1.00000
  O18 O 0.62552 0.01393 0.75341 1.00000
  O19 O 0.12552 0.25341 0.51393 1.00000
  O20 O 0.51393 0.12552 0.25341 1.00000
  O21 O 0.25341 0.51393 0.12552 1.00000
  O22 O 0.24659 0.37448 0.98607 1.00000
  O23 O 0.98607 0.24659 0.37448 1.00000
  O24 O 0.37448 0.98607 0.24659 1.00000
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