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NbH4

Alexandria ALEX

Alex-ID: agm083210012 · Space group: P1 (#1)

Basic Information

Formula
NbH4
Alex-ID
agm083210012
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.30
ų
Cell a
3.2725
Å
Cell b
5.6885
Å
Cell c
5.5198
Å
α angle
104.89
°
β angle
89.36
°
γ angle
90.42
°

Composition

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

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-70.5949
eV
Raw total energy
-70.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2588_spg1

Decomposition

NbH2 H2

Computed at

2025-05-28 01:24:57

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: agm083210012).

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 agm083210012
data_agm083210012
_cell_length_a     3.27251
_cell_length_b     5.68853
_cell_length_c     5.51978
_cell_angle_alpha  104.89413
_cell_angle_beta   89.35946
_cell_angle_gamma  90.41603
_cell_volume       99.29555
_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 0.43566 0.58232 0.95217 1.00000
  Nb2 Nb 0.44190 0.95060 0.55032 1.00000
  Nb3 Nb 0.94471 0.42459 0.40564 1.00000
  H1 H 0.44700 0.22331 0.83228 1.00000
  H2 H 0.42347 0.87686 0.86270 1.00000
  H3 H 0.02747 0.28387 0.05285 1.00000
  H4 H 0.44290 0.88277 0.18738 1.00000
  H5 H 0.94094 0.08448 0.42341 1.00000
  H6 H 0.44354 0.24196 0.38694 1.00000
  H7 H 0.93320 0.76120 0.54218 1.00000
  H8 H 0.93127 0.02746 0.74181 1.00000
  H9 H 0.89848 0.17353 0.11581 1.00000
  H10 H 0.94954 0.45928 0.75833 1.00000
  H11 H 0.45214 0.57963 0.30547 1.00000
  H12 H 0.94384 0.75295 0.02903 1.00000
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