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Nb2H2Ru

Alexandria ALEX

Alex-ID: agm007302817 · Space group: C2/c (#15)

Basic Information

Formula
Nb2H2Ru
Alex-ID
agm007302817
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
112.36
ų
Cell a
5.2760
Å
Cell b
5.2760
Å
Cell c
5.3051
Å
α angle
60.72
°
β angle
119.28
°
γ angle
103.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H2Ru
Nb
4.00 · 40.0%
H
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-74.1625
eV
Raw total energy
-74.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
4.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

Nb5Ru3 Nb3Ru5 NbH2

Computed at

2025-05-27 15:06:09

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: agm007302817).

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 agm007302817
data_agm007302817
_cell_length_a     5.27601
_cell_length_b     5.27601
_cell_length_c     5.30510
_cell_angle_alpha  60.72332
_cell_angle_beta   119.27668
_cell_angle_gamma  103.51579
_cell_volume       112.35531
_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 0.50051 0.17242 0.66951 1.00000
  Nb2 Nb 0.82758 0.49949 0.16951 1.00000
  Nb3 Nb 0.17242 0.50051 0.83049 1.00000
  Nb4 Nb 0.49949 0.82758 0.33049 1.00000
  H1 H 0.50739 0.25158 0.01472 1.00000
  H2 H 0.74842 0.49261 0.51472 1.00000
  H3 H 0.49261 0.74842 0.98528 1.00000
  H4 H 0.25158 0.50739 0.48528 1.00000
  Ru1 Ru 0.98039 0.98039 0.75000 1.00000
  Ru2 Ru 0.01961 0.01961 0.25000 1.00000
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