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BaIrN2

Alexandria ALEX

Alex-ID: agm005227009 · Space group: Cmce (#64)

Basic Information

Formula
BaIrN2
Alex-ID
agm005227009
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
316.23
ų
Cell a
7.4199
Å
Cell b
7.4199
Å
Cell c
7.6610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIrN2
Ba
4.00 · 25.0%
Ir
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2934
eV/atom
Formation energy
-0.2851
eV/atom
Corrected total energy
-111.3168
eV
Raw total energy
-111.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9160
Total magnetisation
2.9081
μB

Additional Information

Prototype ID

ABC2_7094_spg64

Decomposition

BaN4 BaIrN Ir

Computed at

2023-05-07 07:49:58.742683

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: agm005227009).

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 agm005227009
data_agm005227009
_cell_length_a     7.41989
_cell_length_b     7.41989
_cell_length_c     7.66098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.43003
_cell_volume       316.23069
_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 0.86032 0.13968 0.58268 1.00000
  Ba2 Ba 0.13968 0.86032 0.41732 1.00000
  Ba3 Ba 0.63968 0.36032 0.08268 1.00000
  Ba4 Ba 0.36032 0.63968 0.91732 1.00000
  Ir1 Ir 0.58793 0.41207 0.63413 1.00000
  Ir2 Ir 0.41207 0.58793 0.36587 1.00000
  Ir3 Ir 0.91207 0.08793 0.13413 1.00000
  Ir4 Ir 0.08793 0.91207 0.86587 1.00000
  N1 N 0.83071 0.16929 0.94778 1.00000
  N2 N 0.16929 0.83071 0.05222 1.00000
  N3 N 0.66929 0.33071 0.44778 1.00000
  N4 N 0.33071 0.66929 0.55222 1.00000
  N5 N 0.28547 0.21453 0.75000 1.00000
  N6 N 0.21453 0.28547 0.25000 1.00000
  N7 N 0.71453 0.78547 0.25000 1.00000
  N8 N 0.78547 0.71453 0.75000 1.00000
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