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NbH3Ru

Alexandria ALEX

Alex-ID: agm098260413 · Space group: P-1 (#2)

Basic Information

Formula
NbH3Ru
Alex-ID
agm098260413
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
81.07
ų
Cell a
5.2806
Å
Cell b
4.3990
Å
Cell c
4.3323
Å
α angle
90.94
°
β angle
64.44
°
γ angle
66.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH3Ru
Nb
2.00 · 20.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-0.0771
eV/atom
Corrected total energy
-58.9010
eV
Raw total energy
-58.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
4.3189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_86_spg12

Decomposition

NbH4Ru3 NbH2 H2

Computed at

2025-04-29 16:30:45

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: agm098260413).

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 agm098260413
data_agm098260413
_cell_length_a     5.28063
_cell_length_b     4.39904
_cell_length_c     4.33227
_cell_angle_alpha  90.94350
_cell_angle_beta   64.43553
_cell_angle_gamma  66.50532
_cell_volume       81.06855
_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 0.75439 0.13003 0.86132 1.00000
  Nb2 Nb 0.24561 0.86997 0.13868 1.00000
  H1 H 0.28647 0.42428 0.19079 1.00000
  H2 H 0.71353 0.57572 0.80921 1.00000
  H3 H 0.48717 0.02542 0.71989 1.00000
  H4 H 0.51283 0.97458 0.28011 1.00000
  H5 H 0.99628 0.74198 0.99285 1.00000
  H6 H 0.00372 0.25802 0.00715 1.00000
  Ru1 Ru 0.24312 0.38818 0.61055 1.00000
  Ru2 Ru 0.75688 0.61182 0.38945 1.00000
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