Ba5(NbN3)2

Alexandria ALEX

Alex-ID: agm005673728 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ba5(NbN3)2

Alex-ID

agm005673728

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

609.07

Å³

Cell a

6.6491

Cell b

6.6491

Cell c

14.7185

α angle

84.32

β angle

84.32

γ angle

70.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(NbN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1097

eV/atom

Formation energy

-0.9737

eV/atom

Corrected total energy

-180.2514

Raw total energy

-180.2514

Electronic Structure

Indirect band gap

0.0744

Direct band gap

0.1357

DOS at Fermi level

7.2853

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Ba2NbN3 Ba

Computed at

2023-06-20 08:11:06.166497

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: agm005673728).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673728
data_agm005673728
_cell_length_a     6.64907
_cell_length_b     6.64907
_cell_length_c     14.71855
_cell_angle_alpha  84.31999
_cell_angle_beta   84.31997
_cell_angle_gamma  70.55633
_cell_volume       609.07154
_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 0.67343 0.22407 0.97854 1.00000
  Ba2 Ba 0.77593 0.32657 0.52146 1.00000
  Ba3 Ba 0.32657 0.77593 0.02146 1.00000
  Ba4 Ba 0.22407 0.67343 0.47854 1.00000
  Ba5 Ba 0.79712 0.88178 0.70472 1.00000
  Ba6 Ba 0.11822 0.20288 0.79528 1.00000
  Ba7 Ba 0.20288 0.11822 0.29528 1.00000
  Ba8 Ba 0.88178 0.79712 0.20472 1.00000
  Ba9 Ba 0.41019 0.58981 0.75000 1.00000
  Ba10 Ba 0.58981 0.41019 0.25000 1.00000
  Nb1 Nb 0.35700 0.09606 0.57708 1.00000
  Nb2 Nb 0.90394 0.64300 0.92292 1.00000
  Nb3 Nb 0.64300 0.90394 0.42292 1.00000
  Nb4 Nb 0.09606 0.35700 0.07708 1.00000
  N1 N 0.08848 0.05104 0.62055 1.00000
  N2 N 0.94896 0.91152 0.87945 1.00000
  N3 N 0.91152 0.94896 0.37945 1.00000
  N4 N 0.05104 0.08848 0.12055 1.00000
  N5 N 0.46068 0.24144 0.66160 1.00000
  N6 N 0.75856 0.53932 0.83840 1.00000
  N7 N 0.53932 0.75856 0.33840 1.00000
  N8 N 0.24144 0.46068 0.16160 1.00000
  N9 N 0.58763 0.79584 0.55893 1.00000
  N10 N 0.20416 0.41237 0.94107 1.00000
  N11 N 0.41237 0.20416 0.44107 1.00000
  N12 N 0.79584 0.58763 0.05893 1.00000

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