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Rb2Np3UO12

Alexandria ALEX

Alex-ID: agm032149977 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Np3UO12
Alex-ID
agm032149977
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
347.59
ų
Cell a
7.9128
Å
Cell b
7.9128
Å
Cell c
7.9128
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np3UO12
Rb
2.00 · 11.1%
Np
3.00 · 16.7%
U
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-3.2729
eV/atom
Corrected total energy
-170.4554
eV
Raw total energy
-162.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2806
Total magnetisation
5.0364
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

RbNp3O9 RbNp2O6 Rb2U2O7 NpO2

Computed at

2025-01-15 06:49:51

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: agm032149977).

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 agm032149977
data_agm032149977
_cell_length_a     7.91276
_cell_length_b     7.91276
_cell_length_c     7.91276
_cell_angle_alpha  59.65667
_cell_angle_beta   59.65667
_cell_angle_gamma  59.65667
_cell_volume       347.59012
_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 0.62060 0.62060 0.62060 1.00000
  Rb2 Rb 0.37940 0.37940 0.37940 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31599 0.31599 0.93278 1.00000
  O2 O 0.93393 0.93393 0.31475 1.00000
  O3 O 0.93393 0.31475 0.93393 1.00000
  O4 O 0.31599 0.93278 0.31599 1.00000
  O5 O 0.31475 0.93393 0.93393 1.00000
  O6 O 0.93278 0.31599 0.31599 1.00000
  O7 O 0.68401 0.68401 0.06722 1.00000
  O8 O 0.06607 0.06607 0.68525 1.00000
  O9 O 0.06607 0.68525 0.06607 1.00000
  O10 O 0.68401 0.06722 0.68401 1.00000
  O11 O 0.68525 0.06607 0.06607 1.00000
  O12 O 0.06722 0.68401 0.68401 1.00000
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