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Ba3IrN3

Alexandria ALEX

Alex-ID: agm005254790 · Space group: P6_3/m (#176)

Basic Information

Formula
Ba3IrN3
Alex-ID
agm005254790
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
328.28
ų
Cell a
8.1841
Å
Cell b
8.1841
Å
Cell c
5.6594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3IrN3
Ba
6.00 · 42.9%
Ir
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.5837
eV/atom
Corrected total energy
-85.1449
eV
Raw total energy
-85.1449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.9742
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ba2N BaIrN BaN2

Computed at

2023-05-06 17:50:47.508414

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: agm005254790).

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 agm005254790
data_agm005254790
_cell_length_a     8.18413
_cell_length_b     8.18413
_cell_length_c     5.65937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.27944
_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 0.90062 0.63603 0.25000 1.00000
  Ba2 Ba 0.73541 0.09938 0.25000 1.00000
  Ba3 Ba 0.36397 0.26459 0.25000 1.00000
  Ba4 Ba 0.09938 0.36397 0.75000 1.00000
  Ba5 Ba 0.26459 0.90062 0.75000 1.00000
  Ba6 Ba 0.63603 0.73541 0.75000 1.00000
  Ir1 Ir 0.66667 0.33333 0.75000 1.00000
  Ir2 Ir 0.33333 0.66667 0.25000 1.00000
  N1 N 0.88708 0.57304 0.75000 1.00000
  N2 N 0.68596 0.11292 0.75000 1.00000
  N3 N 0.42696 0.31404 0.75000 1.00000
  N4 N 0.11292 0.42696 0.25000 1.00000
  N5 N 0.31404 0.88708 0.25000 1.00000
  N6 N 0.57304 0.68596 0.25000 1.00000
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