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Nb2(H3N)3

Alexandria ALEX

Alex-ID: agm006199573 · Space group: P1 (#1)

Basic Information

Formula
Nb2(H3N)3
Alex-ID
agm006199573
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.22
ų
Cell a
3.0477
Å
Cell b
3.0418
Å
Cell c
35.2768
Å
α angle
57.26
°
β angle
148.73
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(H3N)3
Nb
2.00 · 14.3%
N
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-0.2548
eV/atom
Corrected total energy
-76.7224
eV
Raw total energy
-76.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
3.3015
Total magnetisation
0.0249
μB

Additional Information

Prototype ID

A2B3C9_440_spg2

Decomposition

H9N NbN

Computed at

2024-02-07 16:12:29

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: agm006199573).

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 agm006199573
data_agm006199573
_cell_length_a     3.04770
_cell_length_b     3.04182
_cell_length_c     35.27681
_cell_angle_alpha  57.25908
_cell_angle_beta   148.72876
_cell_angle_gamma  120.08622
_cell_volume       142.21848
_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 0.64161 0.28506 0.84688 1.00000
  Nb2 Nb 0.44810 0.52932 0.16245 1.00000
  N1 N 0.73431 0.74438 0.23090 1.00000
  N2 N 0.80922 0.97843 0.97790 1.00000
  N3 N 0.33689 0.07366 0.77650 1.00000
  H1 H 0.25806 0.64466 0.28871 1.00000
  H2 H 0.14412 0.09427 0.56753 1.00000
  H3 H 0.45016 0.10910 0.01594 1.00000
  H4 H 0.85290 0.90147 0.43383 1.00000
  H5 H 0.23448 0.00385 0.59812 1.00000
  H6 H 0.74882 0.97557 0.40276 1.00000
  H7 H 0.82019 0.17622 0.71869 1.00000
  H8 H 0.82831 0.82368 0.01379 1.00000
  H9 H 0.69285 0.66033 0.96602 1.00000
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