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BaNiH6Ru

Alexandria ALEX

Alex-ID: agm007019873 · Space group: Imma (#74)

Basic Information

Formula
BaNiH6Ru
Alex-ID
agm007019873
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
169.94
ų
Cell a
6.2094
Å
Cell b
6.2094
Å
Cell c
6.2094
Å
α angle
118.46
°
β angle
120.95
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNiH6Ru
Ba
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.3092
eV/atom
Corrected total energy
-78.4066
eV
Raw total energy
-78.4066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.6531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_654_spg74

Decomposition

Ba(NiH3)2 NiH4 Ba2H6Ru Ru

Computed at

2024-03-05 17:37:51.861502

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: agm007019873).

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 agm007019873
data_agm007019873
_cell_length_a     6.20940
_cell_length_b     6.20940
_cell_length_c     6.20940
_cell_angle_alpha  118.46343
_cell_angle_beta   120.94636
_cell_angle_gamma  90.52523
_cell_volume       169.93970
_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
  Ba1 Ba 0.61908 0.86908 0.75000 1.00000
  Ba2 Ba 0.38092 0.13092 0.25000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.08904 0.83904 0.25000 1.00000
  H2 H 0.68914 0.43914 0.25000 1.00000
  H3 H 0.09772 0.81752 0.65640 1.00000
  H4 H 0.66112 0.44132 0.84360 1.00000
  H5 H 0.66112 0.81752 0.21980 1.00000
  H6 H 0.09772 0.44132 0.28020 1.00000
  H7 H 0.91096 0.16096 0.75000 1.00000
  H8 H 0.31086 0.56086 0.75000 1.00000
  H9 H 0.90228 0.18248 0.34360 1.00000
  H10 H 0.33888 0.55868 0.15640 1.00000
  H11 H 0.33888 0.18248 0.78020 1.00000
  H12 H 0.90228 0.55868 0.71980 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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