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Nb5H

Alexandria ALEX

Alex-ID: agm078213623 · Space group: C2/c (#15)

Basic Information

Formula
Nb5H
Alex-ID
agm078213623
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.34
ų
Cell a
6.3329
Å
Cell b
6.3329
Å
Cell c
5.0315
Å
α angle
82.44
°
β angle
97.56
°
γ angle
76.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5H
Nb
10.00 · 83.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.0444
eV/atom
Corrected total energy
-106.6437
eV
Raw total energy
-106.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
10.8431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1853_spg1

Decomposition

Nb13H2 Nb4H

Computed at

2025-05-28 06:17:09

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: agm078213623).

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 agm078213623
data_agm078213623
_cell_length_a     6.33291
_cell_length_b     6.33291
_cell_length_c     5.03146
_cell_angle_alpha  82.44374
_cell_angle_beta   97.55626
_cell_angle_gamma  76.06383
_cell_volume       191.33729
_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 0.76332 0.97603 0.94737 1.00000
  Nb2 Nb 0.23668 0.02397 0.05263 1.00000
  Nb3 Nb 0.97603 0.76332 0.55263 1.00000
  Nb4 Nb 0.02397 0.23668 0.44737 1.00000
  Nb5 Nb 0.42907 0.82203 0.64728 1.00000
  Nb6 Nb 0.57093 0.17797 0.35272 1.00000
  Nb7 Nb 0.82203 0.42907 0.85272 1.00000
  Nb8 Nb 0.17797 0.57093 0.14728 1.00000
  Nb9 Nb 0.62477 0.62477 0.25000 1.00000
  Nb10 Nb 0.37523 0.37523 0.75000 1.00000
  H1 H 0.00885 0.00885 0.75000 1.00000
  H2 H 0.99115 0.99115 0.25000 1.00000
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