NaIrN2
Alexandria ALEXAlex-ID: agm006226565 · Space group: Pbca (#61)
Basic Information
Formula
NaIrN2
Alex-ID
agm006226565
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
949.97
ų
Cell a
5.5423
Å
Cell b
11.2119
Å
Cell c
15.2878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaIrN2
Na
16.00 · 25.0%
Ir
16.00 · 25.0%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.4484
eV/atom
Formation energy
0.1699
eV/atom
Corrected total energy
-406.4887
eV
Raw total energy
-406.4887
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
22.4820
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_7095_spg61
Decomposition
Na2IrN Ir NaN3
Computed at
2024-11-01 12:18:24
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: agm006226565).
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 agm006226565
data_agm006226565
_cell_length_a 5.54229
_cell_length_b 11.21186
_cell_length_c 15.28777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 949.97236
_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
Na1 Na 0.27371 0.99883 0.44607 1.00000
Na2 Na 0.77371 0.50117 0.55393 1.00000
Na3 Na 0.72629 0.49883 0.05393 1.00000
Na4 Na 0.22629 0.00117 0.94607 1.00000
Na5 Na 0.72629 0.00117 0.55393 1.00000
Na6 Na 0.22629 0.49883 0.44607 1.00000
Na7 Na 0.27371 0.50117 0.94607 1.00000
Na8 Na 0.77371 0.99883 0.05393 1.00000
Na9 Na 0.25997 0.27622 0.31747 1.00000
Na10 Na 0.75997 0.22378 0.68253 1.00000
Na11 Na 0.74003 0.77622 0.18253 1.00000
Na12 Na 0.24003 0.72378 0.81747 1.00000
Na13 Na 0.74003 0.72378 0.68253 1.00000
Na14 Na 0.24003 0.77622 0.31747 1.00000
Na15 Na 0.25997 0.22378 0.81747 1.00000
Na16 Na 0.75997 0.27622 0.18253 1.00000
Ir1 Ir 0.80119 0.01975 0.30468 1.00000
Ir2 Ir 0.30119 0.48025 0.69532 1.00000
Ir3 Ir 0.19881 0.51975 0.19532 1.00000
Ir4 Ir 0.69881 0.98025 0.80468 1.00000
Ir5 Ir 0.19881 0.98025 0.69532 1.00000
Ir6 Ir 0.69881 0.51975 0.30468 1.00000
Ir7 Ir 0.80119 0.48025 0.80468 1.00000
Ir8 Ir 0.30119 0.01975 0.19532 1.00000
Ir9 Ir 0.75009 0.26954 0.43401 1.00000
Ir10 Ir 0.25009 0.23046 0.56599 1.00000
Ir11 Ir 0.24991 0.76954 0.06599 1.00000
Ir12 Ir 0.74991 0.73046 0.93401 1.00000
Ir13 Ir 0.24991 0.73046 0.56599 1.00000
Ir14 Ir 0.74991 0.76954 0.43401 1.00000
Ir15 Ir 0.75009 0.23046 0.93401 1.00000
Ir16 Ir 0.25009 0.26954 0.06599 1.00000
N1 N 0.00099 0.32201 0.50915 1.00000
N2 N 0.50099 0.17799 0.49085 1.00000
N3 N 0.99901 0.82201 0.99085 1.00000
N4 N 0.49901 0.67799 0.00915 1.00000
N5 N 0.99901 0.67799 0.49085 1.00000
N6 N 0.49901 0.82201 0.50915 1.00000
N7 N 0.00099 0.17799 0.00915 1.00000
N8 N 0.50099 0.32201 0.99085 1.00000
N9 N 0.59148 0.41315 0.39449 1.00000
N10 N 0.09148 0.08685 0.60551 1.00000
N11 N 0.40852 0.91315 0.10551 1.00000
N12 N 0.90852 0.58685 0.89449 1.00000
N13 N 0.40852 0.58685 0.60551 1.00000
N14 N 0.90852 0.91315 0.39449 1.00000
N15 N 0.59148 0.08685 0.89449 1.00000
N16 N 0.09148 0.41315 0.10551 1.00000
N17 N 0.83354 0.18584 0.32945 1.00000
N18 N 0.33354 0.31416 0.67055 1.00000
N19 N 0.16646 0.68584 0.17055 1.00000
N20 N 0.66646 0.81416 0.82945 1.00000
N21 N 0.16646 0.81416 0.67055 1.00000
N22 N 0.66646 0.68584 0.32945 1.00000
N23 N 0.83354 0.31416 0.82945 1.00000
N24 N 0.33354 0.18584 0.17055 1.00000
N25 N 0.53757 0.47681 0.19946 1.00000
N26 N 0.03757 0.02319 0.80054 1.00000
N27 N 0.46243 0.97681 0.30054 1.00000
N28 N 0.96243 0.52319 0.69946 1.00000
N29 N 0.46243 0.52319 0.80054 1.00000
N30 N 0.96243 0.97681 0.19946 1.00000
N31 N 0.53757 0.02319 0.69946 1.00000
N32 N 0.03757 0.47681 0.30054 1.00000
