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NbH2

Alexandria ALEX

Alex-ID: agm073757332 · Space group: R3m (#160)

Basic Information

Formula
NbH2
Alex-ID
agm073757332
Elements
2
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
69.39
ų
Cell a
3.2232
Å
Cell b
3.1960
Å
Cell c
7.9831
Å
α angle
89.93
°
β angle
101.70
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH2
Nb
3.00 · 33.3%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-51.6670
eV
Raw total energy
-51.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9146_spg160

Decomposition

NbH2

Computed at

2025-05-26 19:57:40

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: agm073757332).

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 agm073757332
data_agm073757332
_cell_length_a     3.22324
_cell_length_b     3.19598
_cell_length_c     7.98306
_cell_angle_alpha  89.93234
_cell_angle_beta   101.70397
_cell_angle_gamma  119.81309
_cell_volume       69.38673
_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 0.48500 0.62969 0.50722 1.00000
  Nb2 Nb 0.59086 0.18353 0.17192 1.00000
  Nb3 Nb 0.04359 0.40887 0.84572 1.00000
  H1 H 0.42606 0.10224 0.91268 1.00000
  H2 H 0.64809 0.71163 0.75533 1.00000
  H3 H 0.99918 0.88820 0.27614 1.00000
  H4 H 0.84716 0.82122 0.03286 1.00000
  H5 H 0.19562 0.98439 0.57763 1.00000
  H6 H 0.76445 0.27022 0.42050 1.00000
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