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RbNa2U2O7

Alexandria ALEX

Alex-ID: agm004588397 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
RbNa2U2O7
Alex-ID
agm004588397
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.69
ų
Cell a
4.3485
Å
Cell b
4.3487
Å
Cell c
10.4411
Å
α angle
102.02
°
β angle
102.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2U2O7
Rb
1.00 · 8.3%
Na
2.00 · 16.7%
U
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-3.1267
eV/atom
Corrected total energy
-98.4093
eV
Raw total energy
-93.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.6583
Total magnetisation
1.0008
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Na2UO4 RbUO3

Computed at

2022-06-26 13:30:49.486638

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: agm004588397).

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 agm004588397
data_agm004588397
_cell_length_a     4.34849
_cell_length_b     4.34870
_cell_length_c     10.44110
_cell_angle_alpha  102.01552
_cell_angle_beta   102.01533
_cell_angle_gamma  90.00506
_cell_volume       188.69249
_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 0.00001 0.99998 0.00002 1.00000
  Na1 Na 0.24995 0.75009 0.50008 1.00000
  Na2 Na 0.75007 0.24987 0.49997 1.00000
  U1 U 0.39140 0.39138 0.78256 1.00000
  U2 U 0.60859 0.60858 0.21744 1.00000
  O1 O 0.39163 0.89165 0.78304 1.00000
  O2 O 0.70873 0.70870 0.41763 1.00000
  O3 O 0.10830 0.60832 0.21692 1.00000
  O4 O 0.60836 0.10829 0.21695 1.00000
  O5 O 0.29126 0.29123 0.58236 1.00000
  O6 O 0.89169 0.39162 0.78306 1.00000
  O7 O 0.49999 0.49996 0.99998 1.00000
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