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NbH4

Alexandria ALEX

Alex-ID: agm075807952 · Space group: P1 (#1)

Basic Information

Formula
NbH4
Alex-ID
agm075807952
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.35
ų
Cell a
5.8227
Å
Cell b
5.2386
Å
Cell c
5.0624
Å
α angle
59.58
°
β angle
73.31
°
γ angle
56.75
°

Composition

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

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-69.7425
eV
Raw total energy
-69.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2196_spg1

Decomposition

NbH2 H2

Computed at

2025-05-28 01:38:07

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: agm075807952).

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 agm075807952
data_agm075807952
_cell_length_a     5.82273
_cell_length_b     5.23861
_cell_length_c     5.06238
_cell_angle_alpha  59.57975
_cell_angle_beta   73.31489
_cell_angle_gamma  56.74751
_cell_volume       111.34693
_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 0.98711 0.22255 0.43027 1.00000
  Nb2 Nb 0.30862 0.54130 0.42299 1.00000
  Nb3 Nb 0.66231 0.76931 0.66192 1.00000
  H1 H 0.03816 0.40002 0.65328 1.00000
  H2 H 0.69973 0.86291 0.23530 1.00000
  H3 H 0.42025 0.65554 0.99502 1.00000
  H4 H 0.71300 0.34167 0.72892 1.00000
  H5 H 0.42912 0.12968 0.79231 1.00000
  H6 H 0.83870 0.55129 0.04983 1.00000
  H7 H 0.01333 0.77792 0.67327 1.00000
  H8 H 0.67399 0.21101 0.40726 1.00000
  H9 H 0.16147 0.49363 0.17824 1.00000
  H10 H 0.35282 0.84302 0.51273 1.00000
  H11 H 0.07459 0.01415 0.16712 1.00000
  H12 H 0.59160 0.06073 0.23233 1.00000
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