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Rb2NpCd2O6

Alexandria ALEX

Alex-ID: agm004570232 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2NpCd2O6
Alex-ID
agm004570232
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.00
ų
Cell a
5.8394
Å
Cell b
5.8394
Å
Cell c
7.0525
Å
α angle
99.59
°
β angle
99.59
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NpCd2O6
Rb
2.00 · 18.2%
Np
1.00 · 9.1%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-2.2267
eV/atom
Corrected total energy
-70.9661
eV
Raw total energy
-66.7523
eV

Electronic Structure

Indirect band gap
0.7425
eV
Direct band gap
0.7599
eV
DOS at Fermi level
-0.1835
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2NpO4 CdO

Computed at

2022-06-24 18:29:38.231413

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: agm004570232).

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 agm004570232
data_agm004570232
_cell_length_a     5.83945
_cell_length_b     5.83945
_cell_length_c     7.05248
_cell_angle_alpha  99.59324
_cell_angle_beta   99.59324
_cell_angle_gamma  118.41171
_cell_volume       199.99724
_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 0.82400 0.17600 0.00000 1.00000
  Rb2 Rb 0.17600 0.82400 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.33597 0.66403 0.50000 1.00000
  Cd2 Cd 0.66403 0.33597 0.50000 1.00000
  O1 O 0.76823 0.76823 0.67346 1.00000
  O2 O 0.05700 0.35842 0.67876 1.00000
  O3 O 0.23177 0.23177 0.32654 1.00000
  O4 O 0.35842 0.05700 0.67876 1.00000
  O5 O 0.94300 0.64158 0.32124 1.00000
  O6 O 0.64158 0.94300 0.32124 1.00000
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