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Nb10HN8

Alexandria ALEX

Alex-ID: agm006570180 · Space group: P-1 (#2)

Basic Information

Formula
Nb10HN8
Alex-ID
agm006570180
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.19
ų
Cell a
5.4150
Å
Cell b
5.4114
Å
Cell c
8.2411
Å
α angle
102.67
°
β angle
109.20
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb10HN8
Nb
10.00 · 52.6%
H
1.00 · 5.3%
N
8.00 · 42.1%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-1.0422
eV/atom
Corrected total energy
-187.3579
eV
Raw total energy
-187.3579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C10_4_spg2

Decomposition

Nb2N NbH2 NbN

Computed at

2024-10-22 10:39:01.601122

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: agm006570180).

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 agm006570180
data_agm006570180
_cell_length_a     5.41502
_cell_length_b     5.41142
_cell_length_c     8.24105
_cell_angle_alpha  102.66700
_cell_angle_beta   109.20440
_cell_angle_gamma  99.32778
_cell_volume       215.18905
_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 0.39441 0.24366 0.05121 1.00000
  Nb2 Nb 0.18781 0.77100 0.13891 1.00000
  Nb3 Nb 0.81219 0.22900 0.86109 1.00000
  Nb4 Nb 0.60559 0.75634 0.94879 1.00000
  Nb5 Nb 0.18975 0.26408 0.64162 1.00000
  Nb6 Nb 0.00277 0.74655 0.74821 1.00000
  Nb7 Nb 0.61197 0.26041 0.45104 1.00000
  Nb8 Nb 0.38803 0.73959 0.54896 1.00000
  Nb9 Nb 0.99723 0.25345 0.25179 1.00000
  Nb10 Nb 0.81025 0.73592 0.35838 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  N1 N 0.60836 0.98968 0.20626 1.00000
  N2 N 0.79675 0.49939 0.09910 1.00000
  N3 N 0.39164 0.01032 0.79374 1.00000
  N4 N 0.20325 0.50061 0.90090 1.00000
  N5 N 0.79391 0.99527 0.60049 1.00000
  N6 N 0.61053 0.48955 0.70704 1.00000
  N7 N 0.20609 0.00473 0.39951 1.00000
  N8 N 0.38947 0.51045 0.29296 1.00000
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