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Nb2H5Ru2

Alexandria ALEX

Alex-ID: agm007133422 · Space group: Imma (#74)

Basic Information

Formula
Nb2H5Ru2
Alex-ID
agm007133422
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
155.12
ų
Cell a
8.8455
Å
Cell b
8.8455
Å
Cell c
8.8455
Å
α angle
151.79
°
β angle
151.63
°
γ angle
40.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H5Ru2
Nb
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.1477
eV/atom
Corrected total energy
-112.4375
eV
Raw total energy
-112.4375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.8841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

NbH3Ru2 NbH2

Computed at

2024-01-27 20:17:37.062194

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: agm007133422).

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 agm007133422
data_agm007133422
_cell_length_a     8.84552
_cell_length_b     8.84552
_cell_length_c     8.84552
_cell_angle_alpha  151.79398
_cell_angle_beta   151.62986
_cell_angle_gamma  40.43431
_cell_volume       155.12131
_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 0.11356 0.62893 0.48463 1.00000
  Nb2 Nb 0.88644 0.37107 0.51537 1.00000
  Nb3 Nb 0.64430 0.12893 0.51537 1.00000
  Nb4 Nb 0.35570 0.87107 0.48463 1.00000
  H1 H 0.69702 0.69702 0.50000 1.00000
  H2 H 0.30298 0.80298 0.00000 1.00000
  H3 H 0.69702 0.19702 0.00000 1.00000
  H4 H 0.30298 0.30298 0.50000 1.00000
  H5 H 0.12220 0.14190 0.98029 1.00000
  H6 H 0.87780 0.85810 0.01971 1.00000
  H7 H 0.66161 0.64190 0.01971 1.00000
  H8 H 0.33839 0.35810 0.98029 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.19731 0.25000 0.94731 1.00000
  Ru4 Ru 0.80269 0.75000 0.05269 1.00000
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