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HEAS Data Platform · Materials Science Database

Rb3NiO4

Alexandria ALEX

Alex-ID: agm002298162 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb3NiO4
Alex-ID
agm002298162
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
168.86
ų
Cell a
6.1228
Å
Cell b
6.2627
Å
Cell c
6.2627
Å
α angle
60.55
°
β angle
59.38
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NiO4
Ni
1.00 · 12.5%
O
4.00 · 50.0%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-1.0658
eV/atom
Corrected total energy
-37.0462
eV
Raw total energy
-32.0730
eV

Electronic Structure

Indirect band gap
0.3909
eV
Direct band gap
0.5352
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C4_52_spg44

Decomposition

Rb8Ni3O8 RbNiO2 Rb2O3

Computed at

2018-09-27 19:47:19

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: agm002298162).

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 agm002298162
data_agm002298162
_cell_length_a     6.12279
_cell_length_b     6.26268
_cell_length_c     6.26268
_cell_angle_alpha  60.55292
_cell_angle_beta   59.37511
_cell_angle_gamma  59.37511
_cell_volume       168.86300
_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
  Ni1 Ni 0.50000 0.48966 0.51034 1.00000
  O1 O 0.33344 0.53591 0.81509 1.00000
  O2 O 0.66656 0.18491 0.46409 1.00000
  O3 O 0.28029 0.63879 0.34329 1.00000
  O4 O 0.71971 0.65671 0.36121 1.00000
  Rb1 Rb 0.75925 0.68012 0.79936 1.00000
  Rb2 Rb 1.00000 0.96227 0.03773 1.00000
  Rb3 Rb 0.24075 0.20064 0.31988 1.00000
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