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Rb2Np(SbO4)3

Alexandria ALEX

Alex-ID: agm030582897 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Np(SbO4)3
Alex-ID
agm030582897
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.14
ų
Cell a
7.6542
Å
Cell b
7.6542
Å
Cell c
7.6542
Å
α angle
57.27
°
β angle
57.27
°
γ angle
57.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np(SbO4)3
Rb
2.00 · 11.1%
Np
1.00 · 5.6%
Sb
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2736
eV/atom
Corrected total energy
-127.6658
eV
Raw total energy
-119.2383
eV

Electronic Structure

Indirect band gap
0.7096
eV
Direct band gap
0.7138
eV
DOS at Fermi level
-0.5117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_179_spg12

Decomposition

Rb2Np(SbO4)3

Computed at

2024-08-24 23:55:40.084539

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: agm030582897).

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 agm030582897
data_agm030582897
_cell_length_a     7.65418
_cell_length_b     7.65418
_cell_length_c     7.65418
_cell_angle_alpha  57.26829
_cell_angle_beta   57.26829
_cell_angle_gamma  57.26829
_cell_volume       297.14267
_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 0.39135 0.39135 0.39135 1.00000
  Rb2 Rb 0.60865 0.60865 0.60865 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.67794 0.07842 0.67794 1.00000
  O2 O 0.06543 0.68131 0.06543 1.00000
  O3 O 0.68131 0.06543 0.06543 1.00000
  O4 O 0.07842 0.67794 0.67794 1.00000
  O5 O 0.06543 0.06543 0.68131 1.00000
  O6 O 0.67794 0.67794 0.07842 1.00000
  O7 O 0.32206 0.92158 0.32206 1.00000
  O8 O 0.93457 0.31869 0.93457 1.00000
  O9 O 0.31869 0.93457 0.93457 1.00000
  O10 O 0.92158 0.32206 0.32206 1.00000
  O11 O 0.93457 0.93457 0.31869 1.00000
  O12 O 0.32206 0.32206 0.92158 1.00000
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