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RbNp2Cd2O7

Alexandria ALEX

Alex-ID: agm004588331 · Space group: Immm (#71)

Basic Information

Formula
RbNp2Cd2O7
Alex-ID
agm004588331
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.43
ų
Cell a
4.2497
Å
Cell b
4.5005
Å
Cell c
10.6770
Å
α angle
102.16
°
β angle
101.49
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp2Cd2O7
Rb
1.00 · 8.3%
Np
2.00 · 16.7%
Cd
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-2.5608
eV/atom
Corrected total energy
-94.1336
eV
Raw total energy
-89.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
11.9140
Total magnetisation
4.7470
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Rb4Np3CdO12 NpO2 Cd CdO

Computed at

2022-06-26 13:35:11.654673

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: agm004588331).

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 agm004588331
data_agm004588331
_cell_length_a     4.24970
_cell_length_b     4.50053
_cell_length_c     10.67702
_cell_angle_alpha  102.16426
_cell_angle_beta   101.48978
_cell_angle_gamma  90.00898
_cell_volume       195.43309
_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 0.00003 0.00001 0.00007 1.00000
  Np1 Np 0.39470 0.39472 0.78947 1.00000
  Np2 Np 0.60529 0.60524 0.21051 1.00000
  Cd1 Cd 0.27197 0.77198 0.54405 1.00000
  Cd2 Cd 0.72800 0.22791 0.45589 1.00000
  O1 O 0.38859 0.88860 0.77726 1.00000
  O2 O 0.71975 0.71966 0.43939 1.00000
  O3 O 0.10521 0.60519 0.21035 1.00000
  O4 O 0.61137 0.11130 0.22267 1.00000
  O5 O 0.28022 0.28023 0.56055 1.00000
  O6 O 0.89486 0.39486 0.78980 1.00000
  O7 O 0.50000 0.49998 0.00000 1.00000
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