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NbHRu3

Alexandria ALEX

Alex-ID: agm003075845 · Space group: P1 (#1)

Basic Information

Formula
NbHRu3
Alex-ID
agm003075845
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.35
ų
Cell a
5.5951
Å
Cell b
5.3021
Å
Cell c
4.9033
Å
α angle
117.67
°
β angle
89.66
°
γ angle
75.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHRu3
H
2.00 · 20.0%
Nb
2.00 · 20.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-83.8720
eV
Raw total energy
-83.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
6.9311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1549_spg5

Decomposition

NbHRu3

Computed at

2023-03-25 23:44:04.723547

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: agm003075845).

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 agm003075845
data_agm003075845
_cell_length_a     5.59514
_cell_length_b     5.30213
_cell_length_c     4.90329
_cell_angle_alpha  117.66861
_cell_angle_beta   89.66487
_cell_angle_gamma  75.35805
_cell_volume       123.34844
_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
  H1 H 0.24732 0.61344 0.60093 1.00000
  H2 H 0.85940 0.12532 0.32962 1.00000
  Nb1 Nb 0.90622 0.88756 0.57868 1.00000
  Nb2 Nb 0.31876 0.33443 0.10581 1.00000
  Ru1 Ru 0.05252 0.36295 0.63386 1.00000
  Ru2 Ru 0.55054 0.37690 0.64575 1.00000
  Ru3 Ru 0.67915 0.84952 0.04829 1.00000
  Ru4 Ru 0.18474 0.86723 0.06007 1.00000
  Ru5 Ru 0.42161 0.86446 0.54888 1.00000
  Ru6 Ru 0.81164 0.37178 0.13325 1.00000
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