Navigation

HEAS Data Platform · Materials Science Database

Nb2H2N

Alexandria ALEX

Alex-ID: agm073030243 · Space group: P-31m (#162)

Basic Information

Formula
Nb2H2N
Alex-ID
agm073030243
Elements
3
Sites
15
Space group
P-31m (#162)
Crystal system
trigonal
Volume
138.99
ų
Cell a
5.5784
Å
Cell b
5.5784
Å
Cell c
5.1576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H2N
Nb
6.00 · 40.0%
H
6.00 · 40.0%
N
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-109.3460
eV
Raw total energy
-109.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5863_spg162

Decomposition

NbH2 NbN

Computed at

2024-10-28 21:45:49

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: agm073030243).

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 agm073030243
data_agm073030243
_cell_length_a     5.57842
_cell_length_b     5.57842
_cell_length_c     5.15755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.99407
_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 0.00000 0.33464 0.23881 1.00000
  Nb2 Nb 0.00000 0.66536 0.76119 1.00000
  Nb3 Nb 0.66536 0.66536 0.23881 1.00000
  Nb4 Nb 0.33464 0.33464 0.76119 1.00000
  Nb5 Nb 0.33464 0.00000 0.23881 1.00000
  Nb6 Nb 0.66536 0.00000 0.76119 1.00000
  H1 H 0.00000 0.24661 0.62230 1.00000
  H2 H 0.00000 0.75339 0.37770 1.00000
  H3 H 0.75339 0.75339 0.62230 1.00000
  H4 H 0.24661 0.24661 0.37770 1.00000
  H5 H 0.24661 0.00000 0.62230 1.00000
  H6 H 0.75339 0.00000 0.37770 1.00000
  N1 N 0.33333 0.66667 0.50000 1.00000
  N2 N 0.66667 0.33333 0.50000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
Get direct link