Navigation

HEAS Data Platform · Materials Science Database

Nb2H5

Alexandria ALEX

Alex-ID: agm006244698 · Space group: Ibam (#72)

Basic Information

Formula
Nb2H5
Alex-ID
agm006244698
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
97.76
ų
Cell a
5.6893
Å
Cell b
5.6893
Å
Cell c
5.6893
Å
α angle
133.90
°
β angle
131.34
°
γ angle
69.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H5
Nb
4.00 · 28.6%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-75.6711
eV
Raw total energy
-75.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_166_spg15

Decomposition

NbH2 H2

Computed at

2024-04-22 07:22:30.394268

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: agm006244698).

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 agm006244698
data_agm006244698
_cell_length_a     5.68926
_cell_length_b     5.68926
_cell_length_c     5.68926
_cell_angle_alpha  133.89650
_cell_angle_beta   131.34463
_cell_angle_gamma  69.27123
_cell_volume       97.76018
_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 0.64047 0.38122 0.25925 1.00000
  Nb2 Nb 0.35953 0.61878 0.74075 1.00000
  Nb3 Nb 0.12197 0.88122 0.24075 1.00000
  Nb4 Nb 0.87803 0.11878 0.75925 1.00000
  H1 H 0.24047 0.08127 0.15919 1.00000
  H2 H 0.75953 0.91873 0.84081 1.00000
  H3 H 0.92208 0.58127 0.34081 1.00000
  H4 H 0.07792 0.41873 0.65919 1.00000
  H5 H 0.74352 0.49352 0.75000 1.00000
  H6 H 0.25648 0.00648 0.75000 1.00000
  H7 H 0.25648 0.50648 0.25000 1.00000
  H8 H 0.74352 0.99352 0.25000 1.00000
  H9 H 0.50000 0.75000 0.25000 1.00000
  H10 H 0.50000 0.25000 0.75000 1.00000
Get direct link