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Rb4PaNi3O8

Alexandria ALEX

Alex-ID: agm004712909 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4PaNi3O8
Alex-ID
agm004712909
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.45
ų
Cell a
6.5121
Å
Cell b
7.4590
Å
Cell c
6.5733
Å
α angle
116.00
°
β angle
119.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PaNi3O8
Rb
4.00 · 25.0%
Pa
1.00 · 6.3%
Ni
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-1.7147
eV/atom
Corrected total energy
-97.8208
eV
Raw total energy
-85.7105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
5.8324
Total magnetisation
4.9740
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

RbNiO2 Rb3PaO4 NiO

Computed at

2022-07-10 07:55:21.456765

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: agm004712909).

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 agm004712909
data_agm004712909
_cell_length_a     6.51207
_cell_length_b     7.45899
_cell_length_c     6.57332
_cell_angle_alpha  116.00489
_cell_angle_beta   119.69225
_cell_angle_gamma  90.00000
_cell_volume       239.44566
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22703 0.67994 0.95849 1.00000
  O2 O 0.22624 0.67520 0.45248 1.00000
  O3 O 0.28267 0.34955 0.56534 1.00000
  O4 O 0.73146 0.67994 0.95849 1.00000
  O5 O 0.26854 0.32006 0.04151 1.00000
  O6 O 0.71733 0.65045 0.43466 1.00000
  O7 O 0.77376 0.32480 0.54752 1.00000
  O8 O 0.77297 0.32006 0.04151 1.00000
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