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Ba(NiN)2

Alexandria ALEX

Alex-ID: agm003205373 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba(NiN)2
Alex-ID
agm003205373
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
168.29
ų
Cell a
6.1926
Å
Cell b
6.2064
Å
Cell c
8.7379
Å
α angle
90.00
°
β angle
45.13
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NiN)2
Ba
2.00 · 20.0%
Ni
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.3634
eV/atom
Corrected total energy
-62.4246
eV
Raw total energy
-62.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7449
Total magnetisation
2.3855
μB

Additional Information

Prototype ID

AB2C2_400_spg12

Decomposition

Ni BaN2

Computed at

2021-12-03 21:08:44.839910

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: agm003205373).

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 agm003205373
data_agm003205373
_cell_length_a     6.19256
_cell_length_b     6.20645
_cell_length_c     8.73793
_cell_angle_alpha  90.00000
_cell_angle_beta   45.12861
_cell_angle_gamma  59.92580
_cell_volume       168.29235
_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 0.25000 1.00000
  Ba2 Ba 0.00000 0.00000 0.75000 1.00000
  Ni1 Ni 0.73957 0.50000 0.63021 1.00000
  Ni2 Ni 0.26043 0.50000 0.36979 1.00000
  Ni3 Ni 0.26043 0.23957 0.86979 1.00000
  Ni4 Ni 0.73957 0.76043 0.13021 1.00000
  N1 N 0.66374 0.50000 0.16813 1.00000
  N2 N 0.33626 0.50000 0.83187 1.00000
  N3 N 0.33626 0.16374 0.33187 1.00000
  N4 N 0.66374 0.83626 0.66813 1.00000
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