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Nb3(AsN3)2

Alexandria ALEX

Alex-ID: agm034103433 · Space group: C2/m (#12)

Basic Information

Formula
Nb3(AsN3)2
Alex-ID
agm034103433
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.83
ų
Cell a
5.9819
Å
Cell b
5.9819
Å
Cell c
7.4721
Å
α angle
54.25
°
β angle
54.25
°
γ angle
58.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(AsN3)2
Nb
3.00 · 27.3%
As
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4441
eV/atom
Formation energy
-0.3605
eV/atom
Corrected total energy
-91.1884
eV
Raw total energy
-91.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_843_spg12

Decomposition

Nb5N6 AsN N2

Computed at

2024-10-15 12:11:20.653927

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: agm034103433).

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 agm034103433
data_agm034103433
_cell_length_a     5.98186
_cell_length_b     5.98186
_cell_length_c     7.47215
_cell_angle_alpha  54.25092
_cell_angle_beta   54.25092
_cell_angle_gamma  58.08130
_cell_volume       168.83291
_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 0.73157 0.73157 0.47375 1.00000
  Nb2 Nb 0.26843 0.26843 0.52625 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.38234 0.38234 0.90366 1.00000
  As2 As 0.61766 0.61766 0.09634 1.00000
  N1 N 0.72149 0.72149 0.22050 1.00000
  N2 N 0.19584 0.68475 0.26351 1.00000
  N3 N 0.68475 0.19584 0.26351 1.00000
  N4 N 0.31525 0.80416 0.73649 1.00000
  N5 N 0.80416 0.31525 0.73649 1.00000
  N6 N 0.27851 0.27851 0.77950 1.00000
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