Li3IrN2
Alexandria ALEXAlex-ID: agm006232103 · Space group: Ia-3 (#206)
Basic Information
Formula
Li3IrN2
Alex-ID
agm006232103
Elements
3
Sites
48
Space group
Ia-3 (#206)
Crystal system
cubic
Volume
474.70
ų
Cell a
8.5116
Å
Cell b
9.8284
Å
Cell c
9.8284
Å
α angle
90.00
°
β angle
125.26
°
γ angle
54.74
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3IrN2
Li
24.00 · 50.0%
Ir
8.00 · 16.7%
N
16.00 · 33.3%
Energy & Stability
Energy above hull
0.2504
eV/atom
Formation energy
-0.1779
eV/atom
Corrected total energy
-252.5962
eV
Raw total energy
-252.5962
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3148
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C3_311_spg206
Decomposition
LiIr LiN
Computed at
2023-11-04 06:26:12
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: agm006232103).
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 agm006232103
data_agm006232103
_cell_length_a 8.51164
_cell_length_b 9.82840
_cell_length_c 9.82839
_cell_angle_alpha 90.00000
_cell_angle_beta 125.26439
_cell_angle_gamma 54.73561
_cell_volume 474.69843
_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
Li1 Li 0.23385 0.02736 0.99453 1.00000
Li2 Li 0.76615 0.76121 0.50547 1.00000
Li3 Li 0.76615 0.47264 0.76068 1.00000
Li4 Li 0.23385 0.73879 0.73932 1.00000
Li5 Li 0.24479 0.76068 0.26668 1.00000
Li6 Li 0.75521 0.73932 0.02189 1.00000
Li7 Li 0.24479 0.99453 0.47811 1.00000
Li8 Li 0.75521 0.50547 0.23332 1.00000
Li9 Li 0.71144 0.02189 0.73879 1.00000
Li10 Li 0.71144 0.26668 0.47264 1.00000
Li11 Li 0.28856 0.23332 0.76121 1.00000
Li12 Li 0.28856 0.47811 0.02736 1.00000
Li13 Li 0.76615 0.97264 0.00547 1.00000
Li14 Li 0.23385 0.23879 0.49453 1.00000
Li15 Li 0.23385 0.52736 0.23932 1.00000
Li16 Li 0.76615 0.26121 0.26068 1.00000
Li17 Li 0.75521 0.23932 0.73332 1.00000
Li18 Li 0.24479 0.26068 0.97811 1.00000
Li19 Li 0.75521 0.00547 0.52189 1.00000
Li20 Li 0.24479 0.49453 0.76668 1.00000
Li21 Li 0.28856 0.97811 0.26121 1.00000
Li22 Li 0.28856 0.73332 0.52736 1.00000
Li23 Li 0.71144 0.76668 0.23879 1.00000
Li24 Li 0.71144 0.52189 0.97264 1.00000
Ir1 Ir 0.23930 1.00000 0.73930 1.00000
Ir2 Ir 0.76070 0.73930 0.76070 1.00000
Ir3 Ir 0.76070 0.50000 0.50000 1.00000
Ir4 Ir 0.23930 0.76070 0.00000 1.00000
Ir5 Ir 0.76070 0.00000 0.26070 1.00000
Ir6 Ir 0.23930 0.26070 0.23930 1.00000
Ir7 Ir 0.23930 0.50000 0.50000 1.00000
Ir8 Ir 0.76070 0.23930 0.00000 1.00000
N1 N 0.00000 0.00000 0.50000 1.00000
N2 N 0.00000 0.50000 0.00000 1.00000
N3 N 0.00000 0.50000 0.50000 1.00000
N4 N 0.00000 0.00000 0.00000 1.00000
N5 N 0.50000 0.98568 0.75000 1.00000
N6 N 0.50000 0.51432 0.25000 1.00000
N7 N 0.00000 0.25000 0.73568 1.00000
N8 N 1.00000 0.75000 0.76432 1.00000
N9 N 0.52865 0.73568 0.51432 1.00000
N10 N 0.47135 0.76432 0.98568 1.00000
N11 N 0.50000 0.01432 0.25000 1.00000
N12 N 0.50000 0.48568 0.75000 1.00000
N13 N 1.00000 0.75000 0.26432 1.00000
N14 N 0.00000 0.25000 0.23568 1.00000
N15 N 0.47135 0.26432 0.48568 1.00000
N16 N 0.52865 0.23568 0.01432 1.00000
