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NbH4

Alexandria ALEX

Alex-ID: agm076231671 · Space group: Cm (#8)

Basic Information

Formula
NbH4
Alex-ID
agm076231671
Elements
2
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.12
ų
Cell a
3.0977
Å
Cell b
5.8530
Å
Cell c
6.1237
Å
α angle
78.49
°
β angle
104.62
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH4
Nb
3.00 · 20.0%
H
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-70.2492
eV
Raw total energy
-70.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2581_spg8

Decomposition

NbH2 H2

Computed at

2025-05-28 19:37:12

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: agm076231671).

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 agm076231671
data_agm076231671
_cell_length_a     3.09772
_cell_length_b     5.85304
_cell_length_c     6.12368
_cell_angle_alpha  78.49025
_cell_angle_beta   104.61742
_cell_angle_gamma  89.95869
_cell_volume       105.12203
_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 0.51704 0.01353 0.29014 1.00000
  Nb2 Nb 0.21133 0.64856 0.67716 1.00000
  Nb3 Nb 0.96226 0.52389 0.18085 1.00000
  H1 H 0.93722 0.19521 0.13094 1.00000
  H2 H 0.19274 0.07425 0.89924 1.00000
  H3 H 0.11488 0.96899 0.48601 1.00000
  H4 H 0.44058 0.08394 0.89603 1.00000
  H5 H 0.73263 0.44179 0.71806 1.00000
  H6 H 0.61302 0.70927 0.47916 1.00000
  H7 H 0.13356 0.41116 0.52202 1.00000
  H8 H 0.36889 0.45466 0.99419 1.00000
  H9 H 0.80829 0.73250 0.87007 1.00000
  H10 H 0.65799 0.07067 0.57351 1.00000
  H11 H 0.54072 0.34409 0.33781 1.00000
  H12 H 0.44752 0.73615 0.15043 1.00000
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