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Nb2H6Ru

Alexandria ALEX

Alex-ID: agm007295476 · Space group: P4/mnc (#128)

Basic Information

Formula
Nb2H6Ru
Alex-ID
agm007295476
Elements
3
Sites
18
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
138.69
ų
Cell a
4.3215
Å
Cell b
4.3175
Å
Cell c
8.5953
Å
α angle
59.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H6Ru
Nb
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-99.3506
eV
Raw total energy
-99.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
6.4390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_394_spg128

Decomposition

NbH4Ru3 NbH2 H2

Computed at

2024-02-09 09:53:00

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: agm007295476).

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 agm007295476
data_agm007295476
_cell_length_a     4.32146
_cell_length_b     4.31747
_cell_length_c     8.59527
_cell_angle_alpha  59.86206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.68986
_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
  Nb1 Nb 0.49979 0.25156 0.74834 1.00000
  Nb2 Nb 0.99979 0.74844 0.75166 1.00000
  Nb3 Nb 0.00021 0.25156 0.24834 1.00000
  Nb4 Nb 0.50021 0.74844 0.25166 1.00000
  H1 H 0.00001 0.74025 0.25964 1.00000
  H2 H 0.76670 0.31637 0.99936 1.00000
  H3 H 0.81623 0.76865 0.49901 1.00000
  H4 H 0.31623 0.23135 0.00099 1.00000
  H5 H 0.26670 0.68363 0.50064 1.00000
  H6 H 0.50001 0.25975 0.24036 1.00000
  H7 H 0.99999 0.25975 0.74036 1.00000
  H8 H 0.23330 0.68363 0.00064 1.00000
  H9 H 0.18377 0.23135 0.50099 1.00000
  H10 H 0.68377 0.76865 0.99901 1.00000
  H11 H 0.73330 0.31637 0.49936 1.00000
  H12 H 0.49999 0.74025 0.75964 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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