Li18Fe5N12
Alexandria ALEXAlex-ID: agm006222995 · Space group: P2/c (#13)
Basic Information
Formula
Li18Fe5N12
Alex-ID
agm006222995
Elements
3
Sites
70
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
647.91
ų
Cell a
9.5345
Å
Cell b
6.7463
Å
Cell c
10.5791
Å
α angle
72.20
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li18Fe5N12
Li
36.00 · 51.4%
Fe
10.00 · 14.3%
N
24.00 · 34.3%
Energy & Stability
Energy above hull
0.0264
eV/atom
Formation energy
-0.5052
eV/atom
Corrected total energy
-379.7513
eV
Raw total energy
-379.7513
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
21.5140
Total magnetisation
18.1426
μB
Additional Information
Prototype ID
A5B12C18_0_spg13
Decomposition
Li6FeN4 LiFeN Li7FeN4
Computed at
2023-10-30 13:05:35
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: agm006222995).
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 agm006222995
data_agm006222995
_cell_length_a 9.53446
_cell_length_b 6.74630
_cell_length_c 10.57907
_cell_angle_alpha 72.20416
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 647.91079
_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 0.00472 0.66243 0.41213 1.00000
Li2 Li 0.50906 0.16118 0.41114 1.00000
Li3 Li 0.74717 0.16773 0.41233 1.00000
Li4 Li 0.98700 0.16968 0.41916 1.00000
Li5 Li 0.00132 0.50000 0.25000 1.00000
Li6 Li 0.24535 0.72150 0.39071 1.00000
Li7 Li 0.48919 0.67337 0.42392 1.00000
Li8 Li 0.45320 0.00000 0.25000 1.00000
Li9 Li 0.74554 0.00000 0.25000 1.00000
Li10 Li 0.02929 0.00000 0.25000 1.00000
Li11 Li 0.00472 0.33757 0.08787 1.00000
Li12 Li 0.24179 0.50000 0.25000 1.00000
Li13 Li 0.48712 0.50000 0.25000 1.00000
Li14 Li 0.50906 0.83882 0.08886 1.00000
Li15 Li 0.74717 0.83227 0.08767 1.00000
Li16 Li 0.98700 0.83032 0.08084 1.00000
Li17 Li 0.01300 0.16968 0.91916 1.00000
Li18 Li 0.24535 0.27850 0.10929 1.00000
Li19 Li 0.48919 0.32663 0.07608 1.00000
Li20 Li 0.51081 0.67337 0.92392 1.00000
Li21 Li 0.75465 0.72150 0.89071 1.00000
Li22 Li 0.99528 0.66243 0.91213 1.00000
Li23 Li 0.97071 0.00000 0.75000 1.00000
Li24 Li 0.25283 0.16773 0.91233 1.00000
Li25 Li 0.49094 0.16118 0.91114 1.00000
Li26 Li 0.51288 0.50000 0.75000 1.00000
Li27 Li 0.75821 0.50000 0.75000 1.00000
Li28 Li 0.99868 0.50000 0.75000 1.00000
Li29 Li 0.01300 0.83032 0.58084 1.00000
Li30 Li 0.25446 0.00000 0.75000 1.00000
Li31 Li 0.54680 0.00000 0.75000 1.00000
Li32 Li 0.51081 0.32663 0.57608 1.00000
Li33 Li 0.75465 0.27850 0.60929 1.00000
Li34 Li 0.99528 0.33757 0.58787 1.00000
Li35 Li 0.25283 0.83227 0.58767 1.00000
Li36 Li 0.49094 0.83882 0.58886 1.00000
Fe1 Fe 0.24769 0.16039 0.41012 1.00000
Fe2 Fe 0.74751 0.65385 0.42254 1.00000
Fe3 Fe 0.24769 0.83961 0.08988 1.00000
Fe4 Fe 0.74610 0.50000 0.25000 1.00000
Fe5 Fe 0.25249 0.65385 0.92254 1.00000
Fe6 Fe 0.74751 0.34615 0.07746 1.00000
Fe7 Fe 0.25390 0.50000 0.75000 1.00000
Fe8 Fe 0.75231 0.16039 0.91012 1.00000
Fe9 Fe 0.25249 0.34615 0.57746 1.00000
Fe10 Fe 0.75231 0.83961 0.58988 1.00000
N1 N 0.85906 0.43293 0.40961 1.00000
N2 N 0.12607 0.75337 0.22972 1.00000
N3 N 0.36591 0.94090 0.42461 1.00000
N4 N 0.63518 0.27679 0.23231 1.00000
N5 N 0.85884 0.88803 0.43041 1.00000
N6 N 0.12607 0.24663 0.27028 1.00000
N7 N 0.36065 0.39309 0.42234 1.00000
N8 N 0.63518 0.72321 0.26769 1.00000
N9 N 0.85884 0.11197 0.06959 1.00000
N10 N 0.14094 0.43293 0.90961 1.00000
N11 N 0.36065 0.60691 0.07766 1.00000
N12 N 0.63409 0.94090 0.92461 1.00000
N13 N 0.85906 0.56707 0.09039 1.00000
N14 N 0.14116 0.88803 0.93041 1.00000
N15 N 0.36591 0.05910 0.07539 1.00000
N16 N 0.63935 0.39309 0.92234 1.00000
N17 N 0.87393 0.75337 0.72972 1.00000
N18 N 0.14116 0.11197 0.56959 1.00000
N19 N 0.36482 0.27679 0.73231 1.00000
N20 N 0.63935 0.60691 0.57766 1.00000
N21 N 0.87393 0.24663 0.77028 1.00000
N22 N 0.14094 0.56707 0.59039 1.00000
N23 N 0.36482 0.72321 0.76769 1.00000
N24 N 0.63409 0.05910 0.57539 1.00000
