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RbBa(NiH3)2

Alexandria ALEX

Alex-ID: agm007728631 · Space group: C2/c (#15)

Basic Information

Formula
RbBa(NiH3)2
Alex-ID
agm007728631
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
285.25
ų
Cell a
6.5454
Å
Cell b
6.5454
Å
Cell c
7.0306
Å
α angle
86.76
°
β angle
86.76
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa(NiH3)2
Rb
2.00 · 10.0%
Ba
2.00 · 10.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-72.9453
eV
Raw total energy
-72.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0876
eV
DOS at Fermi level
7.1224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1158_spg63

Decomposition

Rb2NiH6 BaNiH3 Ni

Computed at

2024-06-24 12:06:33.965318

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: agm007728631).

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 agm007728631
data_agm007728631
_cell_length_a     6.54538
_cell_length_b     6.54538
_cell_length_c     7.03060
_cell_angle_alpha  86.76161
_cell_angle_beta   86.76161
_cell_angle_gamma  107.93123
_cell_volume       285.25010
_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 0.92146 0.07854 0.25000 1.00000
  Rb2 Rb 0.07854 0.92146 0.75000 1.00000
  Ba1 Ba 0.32747 0.67253 0.25000 1.00000
  Ba2 Ba 0.67253 0.32747 0.75000 1.00000
  Ni1 Ni 0.53380 0.78321 0.75359 1.00000
  Ni2 Ni 0.21679 0.46620 0.74641 1.00000
  Ni3 Ni 0.46620 0.21679 0.24641 1.00000
  Ni4 Ni 0.78321 0.53380 0.25359 1.00000
  H1 H 0.95549 0.67436 0.10241 1.00000
  H2 H 0.32564 0.04451 0.39759 1.00000
  H3 H 0.04451 0.32564 0.89759 1.00000
  H4 H 0.67436 0.95549 0.60241 1.00000
  H5 H 0.38384 0.58572 0.89731 1.00000
  H6 H 0.41428 0.61616 0.60269 1.00000
  H7 H 0.61616 0.41428 0.10269 1.00000
  H8 H 0.58572 0.38384 0.39731 1.00000
  H9 H 0.91716 0.64136 0.41544 1.00000
  H10 H 0.35864 0.08284 0.08456 1.00000
  H11 H 0.08284 0.35864 0.58456 1.00000
  H12 H 0.64136 0.91716 0.91544 1.00000
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