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RbNi2O

Alexandria ALEX

Alex-ID: agm002869995 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbNi2O
Alex-ID
agm002869995
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
164.82
ų
Cell a
5.9233
Å
Cell b
5.9233
Å
Cell c
6.2936
Å
α angle
61.93
°
β angle
61.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2O
Ni
4.00 · 50.0%
O
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0586
eV/atom
Formation energy
0.3247
eV/atom
Corrected total energy
-32.3898
eV
Raw total energy
-22.3292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1151
eV
DOS at Fermi level
2.0134
Total magnetisation
2.0640
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Rb2NiO2 Ni

Computed at

2016-12-29 18:24:09

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: agm002869995).

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 agm002869995
data_agm002869995
_cell_length_a     5.92328
_cell_length_b     5.92328
_cell_length_c     6.29363
_cell_angle_alpha  61.92824
_cell_angle_beta   61.92824
_cell_angle_gamma  90.00000
_cell_volume       164.81518
_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 0.37499 0.12500 0.25000 1.00000
  Ni2 Ni 0.37501 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.62501 0.75000 1.00000
  Ni4 Ni 0.87500 0.62499 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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