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Nb2H3Ru

Alexandria ALEX

Alex-ID: agm007377318 · Space group: C2/m (#12)

Basic Information

Formula
Nb2H3Ru
Alex-ID
agm007377318
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.43
ų
Cell a
5.1643
Å
Cell b
5.1643
Å
Cell c
5.1476
Å
α angle
80.29
°
β angle
99.71
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H3Ru
Nb
4.00 · 33.3%
H
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-80.7837
eV
Raw total energy
-80.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.5032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

NbHRu3 Nb3Ru5 NbH2

Computed at

2025-05-27 15:53:29

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: agm007377318).

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 agm007377318
data_agm007377318
_cell_length_a     5.16430
_cell_length_b     5.16430
_cell_length_c     5.14755
_cell_angle_alpha  80.28717
_cell_angle_beta   99.71283
_cell_angle_gamma  59.64049
_cell_volume       111.43381
_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 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.82930 0.82930 0.00000 1.00000
  Nb4 Nb 0.17070 0.17070 0.00000 1.00000
  H1 H 0.58180 0.07760 0.26876 1.00000
  H2 H 0.72884 0.27116 0.72567 1.00000
  H3 H 0.41820 0.92240 0.73124 1.00000
  H4 H 0.07760 0.58180 0.73124 1.00000
  H5 H 0.92240 0.41820 0.26876 1.00000
  H6 H 0.27116 0.72884 0.27433 1.00000
  Ru1 Ru 0.33396 0.33396 0.50000 1.00000
  Ru2 Ru 0.66604 0.66604 0.50000 1.00000
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