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BaNb5N6

Alexandria ALEX

Alex-ID: agm067856487 · Space group: C2/m (#12)

Basic Information

Formula
BaNb5N6
Alex-ID
agm067856487
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.47
ų
Cell a
5.6174
Å
Cell b
5.6174
Å
Cell c
5.6862
Å
α angle
81.08
°
β angle
81.08
°
γ angle
117.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNb5N6
Ba
1.00 · 8.3%
Nb
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4680
eV/atom
Formation energy
-0.7814
eV/atom
Corrected total energy
-109.3631
eV
Raw total energy
-109.3631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_325_spg2

Decomposition

Ba2NbN3 NbN

Computed at

2024-10-15 03:10:45.607280

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: agm067856487).

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 agm067856487
data_agm067856487
_cell_length_a     5.61744
_cell_length_b     5.61744
_cell_length_c     5.68624
_cell_angle_alpha  81.08344
_cell_angle_beta   81.08344
_cell_angle_gamma  117.76167
_cell_volume       151.47007
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.17632 0.82368 0.50000 1.00000
  Nb2 Nb 0.35701 0.64299 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.64299 0.35701 0.00000 1.00000
  Nb5 Nb 0.82368 0.17632 0.50000 1.00000
  N1 N 0.53728 0.90913 0.26981 1.00000
  N2 N 0.09087 0.46272 0.73019 1.00000
  N3 N 0.73257 0.73257 0.72060 1.00000
  N4 N 0.26743 0.26743 0.27940 1.00000
  N5 N 0.90913 0.53728 0.26981 1.00000
  N6 N 0.46272 0.09087 0.73019 1.00000
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