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Nb4H3N

Alexandria ALEX

Alex-ID: agm006407635 · Space group: P2/c (#13)

Basic Information

Formula
Nb4H3N
Alex-ID
agm006407635
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
165.88
ų
Cell a
6.1951
Å
Cell b
5.2147
Å
Cell c
5.4640
Å
α angle
70.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4H3N
Nb
8.00 · 50.0%
H
6.00 · 37.5%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.5481
eV/atom
Corrected total energy
-124.6717
eV
Raw total energy
-124.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.1335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

NbH Nb2N NbH2

Computed at

2024-05-04 01:37:52.265548

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: agm006407635).

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 agm006407635
data_agm006407635
_cell_length_a     6.19511
_cell_length_b     5.21474
_cell_length_c     5.46401
_cell_angle_alpha  70.00124
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.87559
_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 0.37351 0.49599 0.24506 1.00000
  Nb2 Nb 0.12439 0.99755 0.25195 1.00000
  Nb3 Nb 0.62649 0.99599 0.24506 1.00000
  Nb4 Nb 0.87561 0.49755 0.25195 1.00000
  Nb5 Nb 0.12439 0.50245 0.74805 1.00000
  Nb6 Nb 0.37351 0.00401 0.75494 1.00000
  Nb7 Nb 0.87561 0.00245 0.74805 1.00000
  Nb8 Nb 0.62649 0.50401 0.75494 1.00000
  H1 H 0.62412 0.75000 0.00000 1.00000
  H2 H 0.37588 0.25000 0.00000 1.00000
  H3 H 0.37726 0.75000 0.50000 1.00000
  H4 H 0.87202 0.75000 0.50000 1.00000
  H5 H 0.62274 0.25000 0.50000 1.00000
  H6 H 0.12798 0.25000 0.50000 1.00000
  N1 N 0.12361 0.75000 0.00000 1.00000
  N2 N 0.87639 0.25000 0.00000 1.00000
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