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NbH2

Alexandria ALEX

Alex-ID: agm073529655 · Space group: Cm (#8)

Basic Information

Formula
NbH2
Alex-ID
agm073529655
Elements
2
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.16
ų
Cell a
7.5586
Å
Cell b
7.5586
Å
Cell c
7.7854
Å
α angle
64.12
°
β angle
115.88
°
γ angle
157.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH2
Nb
6.00 · 33.3%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.2182
eV/atom
Corrected total energy
-103.2227
eV
Raw total energy
-103.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0808
eV
DOS at Fermi level
6.8836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9675_spg8

Decomposition

NbH2

Computed at

2025-05-27 15:09:30

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: agm073529655).

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 agm073529655
data_agm073529655
_cell_length_a     7.55861
_cell_length_b     7.55861
_cell_length_c     7.78543
_cell_angle_alpha  64.12285
_cell_angle_beta   115.87715
_cell_angle_gamma  157.54392
_cell_volume       152.15695
_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 0.41215 0.58785 0.34584 1.00000
  Nb2 Nb 0.76027 0.23973 0.46598 1.00000
  Nb3 Nb 0.47413 0.52587 0.77684 1.00000
  Nb4 Nb 0.16889 0.83111 0.05852 1.00000
  Nb5 Nb 0.81704 0.18296 0.92826 1.00000
  Nb6 Nb 0.11350 0.88650 0.62605 1.00000
  H1 H 0.71164 0.28836 0.66853 1.00000
  H2 H 0.62840 0.37160 0.85216 1.00000
  H3 H 0.30150 0.69850 0.07706 1.00000
  H4 H 0.87043 0.12957 0.72934 1.00000
  H5 H 0.96776 0.03224 0.55032 1.00000
  H6 H 0.35373 0.64627 0.51845 1.00000
  H7 H 0.02204 0.97796 0.96593 1.00000
  H8 H 0.92905 0.07095 0.19205 1.00000
  H9 H 0.16475 0.83525 0.42350 1.00000
  H10 H 0.55910 0.44090 0.43498 1.00000
  H11 H 0.65126 0.34874 0.20606 1.00000
  H12 H 0.41066 0.58934 0.95502 1.00000
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