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Rb2SrNp2O7

Alexandria ALEX

Alex-ID: agm004590769 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2SrNp2O7
Alex-ID
agm004590769
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.73
ų
Cell a
4.3495
Å
Cell b
4.3495
Å
Cell c
11.8111
Å
α angle
79.39
°
β angle
79.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrNp2O7
Rb
2.00 · 16.7%
Sr
1.00 · 8.3%
Np
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.0972
eV/atom
Corrected total energy
-101.3803
eV
Raw total energy
-96.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
9.4109
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Sr5Np3O12 Rb2NpO4 Rb NpO2

Computed at

2022-06-26 03:00:47.237230

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: agm004590769).

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 agm004590769
data_agm004590769
_cell_length_a     4.34950
_cell_length_b     4.34950
_cell_length_c     11.81113
_cell_angle_alpha  79.38605
_cell_angle_beta   79.38605
_cell_angle_gamma  89.99841
_cell_volume       215.73100
_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 0.80823 0.80823 0.38342 1.00000
  Rb2 Rb 0.19177 0.19177 0.61658 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.59353 0.59353 0.81303 1.00000
  Np2 Np 0.40647 0.40647 0.18697 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31920 0.31920 0.36141 1.00000
  O3 O 0.68080 0.68080 0.63859 1.00000
  O4 O 0.91697 0.41696 0.16597 1.00000
  O5 O 0.41696 0.91697 0.16597 1.00000
  O6 O 0.58304 0.08303 0.83403 1.00000
  O7 O 0.08303 0.58304 0.83403 1.00000
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