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RbLiNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm006283097 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbLiNi2H3(SeO5)2
Alex-ID
agm006283097
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
229.87
ų
Cell a
6.0000
Å
Cell b
6.0000
Å
Cell c
8.2107
Å
α angle
65.56
°
β angle
65.56
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiNi2H3(SeO5)2
Rb
1.00 · 5.3%
Li
1.00 · 5.3%
Ni
2.00 · 10.5%
H
3.00 · 15.8%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-1.3237
eV/atom
Corrected total energy
-105.8816
eV
Raw total energy
-94.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4986
eV
DOS at Fermi level
1.5310
Total magnetisation
3.1493
μB

Additional Information

Prototype ID

ABC2D2E3F10_29_spg1

Decomposition

Ni3H2Se3O10 Li2SeO4 Rb2NiH12(SeO7)2 RbNi2H3(SeO5)2 RbLiSeO4 NiO

Computed at

2024-04-22 05:08:35.704896

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: agm006283097).

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 agm006283097
data_agm006283097
_cell_length_a     6.00002
_cell_length_b     6.00002
_cell_length_c     8.21075
_cell_angle_alpha  65.55547
_cell_angle_beta   65.55547
_cell_angle_gamma  62.76079
_cell_volume       229.87194
_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 0.48932 0.48932 0.46869 1.00000
  Li1 Li 0.59979 0.59979 0.74214 1.00000
  Ni1 Ni 0.01256 0.50304 0.98265 1.00000
  Ni2 Ni 0.50304 0.01256 0.98265 1.00000
  H1 H 0.23832 0.23832 0.28019 1.00000
  H2 H 0.80756 0.80756 0.74292 1.00000
  H3 H 0.40205 0.40205 0.11524 1.00000
  Se1 Se 0.09313 0.09313 0.73379 1.00000
  Se2 Se 0.91201 0.91201 0.24668 1.00000
  O1 O 0.19438 0.19438 0.49923 1.00000
  O2 O 0.80417 0.80417 0.47610 1.00000
  O3 O 0.74760 0.21430 0.78176 1.00000
  O4 O 0.21430 0.74760 0.78176 1.00000
  O5 O 0.24053 0.79921 0.17945 1.00000
  O6 O 0.79921 0.24053 0.17945 1.00000
  O7 O 0.29825 0.29825 0.13886 1.00000
  O8 O 0.71683 0.71683 0.86426 1.00000
  O9 O 0.24553 0.24553 0.83345 1.00000
  O10 O 0.79790 0.79790 0.14808 1.00000
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