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Rb2NiGeH6

Alexandria ALEX

Alex-ID: agm007619640 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Rb2NiGeH6
Alex-ID
agm007619640
Elements
4
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
159.11
ų
Cell a
5.9252
Å
Cell b
5.9252
Å
Cell c
5.9252
Å
α angle
108.51
°
β angle
114.49
°
γ angle
105.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NiGeH6
Rb
2.00 · 20.0%
Ni
1.00 · 10.0%
Ge
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-32.7018
eV
Raw total energy
-32.7018
eV

Electronic Structure

Indirect band gap
0.6927
eV
Direct band gap
0.7712
eV
DOS at Fermi level
-0.2549
Total magnetisation
-0.1217
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

RbGeH3 Rb2NiH6 NiGe

Computed at

2024-02-08 08:16:20

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: agm007619640).

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 agm007619640
data_agm007619640
_cell_length_a     5.92523
_cell_length_b     5.92523
_cell_length_c     5.92523
_cell_angle_alpha  108.50783
_cell_angle_beta   114.49210
_cell_angle_gamma  105.54516
_cell_volume       159.10987
_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 0.83236 0.75575 0.07661 1.00000
  Rb2 Rb 0.32086 0.24425 0.07661 1.00000
  Ni1 Ni 0.54723 0.00000 0.54723 1.00000
  Ge1 Ge 0.09293 0.50000 0.59293 1.00000
  H1 H 0.91682 0.33312 0.24994 1.00000
  H2 H 0.77848 0.21979 0.55869 1.00000
  H3 H 0.91682 0.66688 0.58370 1.00000
  H4 H 0.33890 0.78021 0.55869 1.00000
  H5 H 0.53682 0.21911 0.75593 1.00000
  H6 H 0.53682 0.78089 0.31771 1.00000
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