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RbNp(PbO4)2

Alexandria ALEX

Alex-ID: agm004901752 · Space group: P-1 (#2)

Basic Information

Formula
RbNp(PbO4)2
Alex-ID
agm004901752
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.55
ų
Cell a
5.4111
Å
Cell b
5.3898
Å
Cell c
7.0278
Å
α angle
87.76
°
β angle
88.06
°
γ angle
87.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNp(PbO4)2
Rb
1.00 · 8.3%
Np
1.00 · 8.3%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
-1.9126
eV/atom
Corrected total energy
-83.9415
eV
Raw total energy
-78.3232
eV

Electronic Structure

Indirect band gap
0.3955
eV
Direct band gap
0.3994
eV
DOS at Fermi level
0.2549
Total magnetisation
0.0584
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

RbNpO4 PbO2

Computed at

2023-01-06 01:25:01.942746

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: agm004901752).

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 agm004901752
data_agm004901752
_cell_length_a     5.41111
_cell_length_b     5.38982
_cell_length_c     7.02776
_cell_angle_alpha  87.75702
_cell_angle_beta   88.05982
_cell_angle_gamma  87.81360
_cell_volume       204.55040
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49233 0.49077 0.75012 1.00000
  Pb2 Pb 0.50767 0.50923 0.24988 1.00000
  O1 O 0.17831 0.80653 0.18764 1.00000
  O2 O 0.68613 0.69037 0.00813 1.00000
  O3 O 0.81342 0.18316 0.18554 1.00000
  O4 O 0.82169 0.19347 0.81236 1.00000
  O5 O 0.31387 0.30963 0.99187 1.00000
  O6 O 0.18658 0.81684 0.81446 1.00000
  O7 O 0.65971 0.68002 0.51453 1.00000
  O8 O 0.34029 0.31998 0.48547 1.00000
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