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NiH6Ru2Se

Alexandria ALEX

Alex-ID: agm007690664 · Space group: C2/m (#12)

Basic Information

Formula
NiH6Ru2Se
Alex-ID
agm007690664
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.05
ų
Cell a
4.7673
Å
Cell b
4.7673
Å
Cell c
4.3156
Å
α angle
87.36
°
β angle
87.36
°
γ angle
66.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH6Ru2Se
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-46.4257
eV
Raw total energy
-46.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.2599
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D6_1076_spg2

Decomposition

H8Ru3 NiH4 Ru RuSe2

Computed at

2024-02-08 08:33:15

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: agm007690664).

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 agm007690664
data_agm007690664
_cell_length_a     4.76728
_cell_length_b     4.76728
_cell_length_c     4.31558
_cell_angle_alpha  87.35660
_cell_angle_beta   87.35660
_cell_angle_gamma  66.85511
_cell_volume       90.04812
_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
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50228 0.15188 0.67434 1.00000
  H2 H 0.15188 0.50228 0.67434 1.00000
  H3 H 0.34390 0.34390 0.22821 1.00000
  H4 H 0.49772 0.84812 0.32566 1.00000
  H5 H 0.84812 0.49772 0.32566 1.00000
  H6 H 0.65610 0.65610 0.77179 1.00000
  Ru1 Ru 0.82687 0.82687 0.52455 1.00000
  Ru2 Ru 0.17313 0.17313 0.47545 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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