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Rb3Np2PbO9

Alexandria ALEX

Alex-ID: agm004673151 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb3Np2PbO9
Alex-ID
agm004673151
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
262.01
ų
Cell a
6.2558
Å
Cell b
6.2558
Å
Cell c
7.7306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Np2PbO9
Rb
3.00 · 20.0%
Np
2.00 · 13.3%
Pb
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-2.6917
eV/atom
Corrected total energy
-117.4924
eV
Raw total energy
-111.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.9948
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

RbNpO4 Rb2NpO4 PbO

Computed at

2022-07-01 07:49:58.964000

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: agm004673151).

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 agm004673151
data_agm004673151
_cell_length_a     6.25582
_cell_length_b     6.25582
_cell_length_c     7.73064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.00836
_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 0.33333 0.66667 0.65685 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66667 0.33333 0.34315 1.00000
  Np1 Np 0.33333 0.66667 0.15505 1.00000
  Np2 Np 0.66667 0.33333 0.84495 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.81587 0.18413 0.69643 1.00000
  O2 O 0.81587 0.63174 0.69643 1.00000
  O3 O 0.36826 0.18413 0.69643 1.00000
  O4 O 0.63174 0.81587 0.30357 1.00000
  O5 O 0.18413 0.36826 0.30357 1.00000
  O6 O 0.18413 0.81587 0.30357 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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