Ba2IrN3
Alexandria ALEXAlex-ID: agm005221585 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_21_spg64
BaIrN BaN2
2023-05-09 20:16:57.694660
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221585).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005221585
data_agm005221585
_cell_length_a 6.72619
_cell_length_b 6.72619
_cell_length_c 13.04099
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 126.64591
_cell_volume 473.37736
_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 0.44090 0.55910 0.35665 1.00000
Ba2 Ba 0.94090 0.05910 0.14335 1.00000
Ba3 Ba 0.55910 0.44090 0.64335 1.00000
Ba4 Ba 0.05910 0.94090 0.85665 1.00000
Ba5 Ba 0.63750 0.36250 0.07928 1.00000
Ba6 Ba 0.13750 0.86250 0.42072 1.00000
Ba7 Ba 0.36250 0.63750 0.92072 1.00000
Ba8 Ba 0.86250 0.13750 0.57928 1.00000
Ir1 Ir 0.25831 0.74169 0.16226 1.00000
Ir2 Ir 0.75831 0.24169 0.33774 1.00000
Ir3 Ir 0.74169 0.25831 0.83774 1.00000
Ir4 Ir 0.24169 0.75831 0.66226 1.00000
N1 N 0.48821 0.01179 0.25000 1.00000
N2 N 0.51179 0.98821 0.75000 1.00000
N3 N 0.42262 0.57738 0.13793 1.00000
N4 N 0.92262 0.07738 0.36207 1.00000
N5 N 0.57738 0.42262 0.86207 1.00000
N6 N 0.07738 0.92262 0.63793 1.00000
N7 N 0.33895 0.66105 0.54852 1.00000
N8 N 0.83895 0.16105 0.95148 1.00000
N9 N 0.66105 0.33895 0.45148 1.00000
N10 N 0.16105 0.83895 0.04852 1.00000
N11 N 0.98821 0.51179 0.25000 1.00000
N12 N 0.01179 0.48821 0.75000 1.00000
