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Rb2NiSeO4

Alexandria ALEX

Alex-ID: agm004767945 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2NiSeO4
Alex-ID
agm004767945
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
364.05
ų
Cell a
5.6097
Å
Cell b
6.3305
Å
Cell c
11.7742
Å
α angle
83.94
°
β angle
76.22
°
γ angle
63.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NiSeO4
Rb
4.00 · 25.0%
Ni
2.00 · 12.5%
Se
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4613
eV/atom
Formation energy
-1.1184
eV/atom
Corrected total energy
-79.9789
eV
Raw total energy
-70.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1751
eV
DOS at Fermi level
6.0572
Total magnetisation
3.2251
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

NiO Rb2SeO3

Computed at

2022-07-19 00:20:00.035069

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: agm004767945).

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 agm004767945
data_agm004767945
_cell_length_a     5.60968
_cell_length_b     6.33047
_cell_length_c     11.77423
_cell_angle_alpha  83.94130
_cell_angle_beta   76.21859
_cell_angle_gamma  63.70011
_cell_volume       364.05278
_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 0.16416 1.00000 0.67167 1.00000
  Rb2 Rb 0.83584 0.00000 0.32833 1.00000
  Rb3 Rb 0.58584 0.50000 0.82833 1.00000
  Rb4 Rb 0.91416 0.50000 0.17167 1.00000
  Ni1 Ni 0.75000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  O1 O 0.18704 0.00191 0.11159 1.00000
  O2 O 0.30054 0.99809 0.88841 1.00000
  O3 O 0.81105 0.00191 0.88841 1.00000
  O4 O 0.70136 0.99809 0.11159 1.00000
  O5 O 0.56296 0.49809 0.38841 1.00000
  O6 O 0.44946 0.50191 0.61159 1.00000
  O7 O 0.93895 0.49809 0.61159 1.00000
  O8 O 0.04864 0.50191 0.38841 1.00000
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