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Rb3Np2O7

Alexandria ALEX

Alex-ID: agm005598545 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Np2O7
Alex-ID
agm005598545
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.13
ų
Cell a
4.3363
Å
Cell b
4.3363
Å
Cell c
11.8449
Å
α angle
100.55
°
β angle
100.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Np2O7
Rb
3.00 · 25.0%
Np
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.9400
eV/atom
Corrected total energy
-98.7713
eV
Raw total energy
-93.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1198
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B3C7_209_spg139

Decomposition

Rb2NpO4 NpO2

Computed at

2023-06-13 13:19:17.916312

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: agm005598545).

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 agm005598545
data_agm005598545
_cell_length_a     4.33630
_cell_length_b     4.33630
_cell_length_c     11.84490
_cell_angle_alpha  100.54717
_cell_angle_beta   100.54717
_cell_angle_gamma  90.00000
_cell_volume       215.13380
_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 0.30950 0.30950 0.61899 1.00000
  Rb2 Rb 0.69050 0.69050 0.38101 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.09413 0.09413 0.18826 1.00000
  Np2 Np 0.90587 0.90587 0.81174 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.90627 0.40627 0.81253 1.00000
  O3 O 0.40627 0.90627 0.81253 1.00000
  O4 O 0.09373 0.59373 0.18747 1.00000
  O5 O 0.59373 0.09373 0.18747 1.00000
  O6 O 0.17967 0.17967 0.35935 1.00000
  O7 O 0.82033 0.82033 0.64065 1.00000
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