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NbH4Ru

Alexandria ALEX

Alex-ID: agm096096908 · Space group: P1 (#1)

Basic Information

Formula
NbH4Ru
Alex-ID
agm096096908
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.48
ų
Cell a
4.3537
Å
Cell b
4.3863
Å
Cell c
5.4765
Å
α angle
113.39
°
β angle
113.56
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH4Ru
Nb
2.00 · 16.7%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-65.5870
eV
Raw total energy
-65.5870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
3.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1_spg15

Decomposition

NbH4Ru3 NbH2 H2

Computed at

2025-05-26 23:10:49

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: agm096096908).

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 agm096096908
data_agm096096908
_cell_length_a     4.35369
_cell_length_b     4.38633
_cell_length_c     5.47652
_cell_angle_alpha  113.39052
_cell_angle_beta   113.56169
_cell_angle_gamma  89.78004
_cell_volume       86.48308
_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 0.54734 0.51359 0.05421 1.00000
  Nb2 Nb 0.79492 0.27459 0.58488 1.00000
  H1 H 0.60466 0.96407 0.95692 1.00000
  H2 H 0.94284 0.89749 0.32349 1.00000
  H3 H 0.41284 0.41158 0.32878 1.00000
  H4 H 0.38375 0.23563 0.64811 1.00000
  H5 H 0.40525 0.88538 0.30958 1.00000
  H6 H 0.95422 0.40508 0.99053 1.00000
  H7 H 0.95152 0.40591 0.33952 1.00000
  H8 H 0.15407 0.67989 0.81560 1.00000
  Ru1 Ru 0.04686 0.03143 0.05884 1.00000
  Ru2 Ru 0.30173 0.79538 0.58953 1.00000
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