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RbNi2H8Se

Alexandria ALEX

Alex-ID: agm007441624 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbNi2H8Se
Alex-ID
agm007441624
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.20
ų
Cell a
7.4359
Å
Cell b
7.4359
Å
Cell c
6.3224
Å
α angle
80.70
°
β angle
80.70
°
γ angle
31.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2H8Se
Rb
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3889
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-40.2469
eV
Raw total energy
-40.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
4.4791
Total magnetisation
0.6464
μB

Additional Information

Prototype ID

ABC2D8_1946_spg12

Decomposition

Ni3H4 RbH4Se NiH4

Computed at

2024-02-09 07:08:12

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: agm007441624).

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 agm007441624
data_agm007441624
_cell_length_a     7.43589
_cell_length_b     7.43589
_cell_length_c     6.32239
_cell_angle_alpha  80.70271
_cell_angle_beta   80.70271
_cell_angle_gamma  31.72318
_cell_volume       181.20398
_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 0.50000 0.50000 1.00000
  Ni1 Ni 0.13724 0.13724 0.79074 1.00000
  Ni2 Ni 0.86276 0.86276 0.20926 1.00000
  H1 H 0.83703 0.83703 0.98470 1.00000
  H2 H 0.57026 0.78847 0.75957 1.00000
  H3 H 0.78847 0.57026 0.75957 1.00000
  H4 H 0.16297 0.16297 0.01530 1.00000
  H5 H 0.21153 0.42974 0.24043 1.00000
  H6 H 0.42974 0.21153 0.24043 1.00000
  H7 H 0.85729 0.85729 0.45237 1.00000
  H8 H 0.14271 0.14271 0.54763 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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