Fe24N11
Alexandria ALEXAlex-ID: agm006229875 · Space group: C2/c (#15)
Basic Information
Formula
Fe24N11
Alex-ID
agm006229875
Elements
2
Sites
70
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.24
ų
Cell a
6.9580
Å
Cell b
6.9580
Å
Cell c
14.1971
Å
α angle
89.94
°
β angle
89.94
°
γ angle
103.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe24N11
Fe
48.00 · 68.6%
N
22.00 · 31.4%
Energy & Stability
Energy above hull
0.0439
eV/atom
Formation energy
-0.1584
eV/atom
Corrected total energy
-592.2481
eV
Raw total energy
-592.2481
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
65.1257
Total magnetisation
77.9359
μB
Additional Information
Prototype ID
A11B24_0_spg15
Decomposition
Fe3N FeN
Computed at
2024-11-01 17:14:09
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: agm006229875).
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 agm006229875
data_agm006229875
_cell_length_a 6.95804
_cell_length_b 6.95804
_cell_length_c 14.19715
_cell_angle_alpha 89.93577
_cell_angle_beta 89.93577
_cell_angle_gamma 103.17789
_cell_volume 669.24386
_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
Fe1 Fe 0.18762 0.06081 0.97170 1.00000
Fe2 Fe 0.19002 0.06418 0.63850 1.00000
Fe3 Fe 0.19354 0.06553 0.30312 1.00000
Fe4 Fe 0.68607 0.06297 0.86111 1.00000
Fe5 Fe 0.56306 0.18587 0.69437 1.00000
Fe6 Fe 0.68908 0.06263 0.52861 1.00000
Fe7 Fe 0.56429 0.18750 0.35789 1.00000
Fe8 Fe 0.68730 0.06429 0.19715 1.00000
Fe9 Fe 0.56493 0.19261 0.02987 1.00000
Fe10 Fe 0.43769 0.31428 0.86044 1.00000
Fe11 Fe 0.43626 0.31221 0.52743 1.00000
Fe12 Fe 0.45019 0.31510 0.19524 1.00000
Fe13 Fe 0.68779 0.56374 0.97257 1.00000
Fe14 Fe 0.06553 0.19354 0.80312 1.00000
Fe15 Fe 0.68572 0.56231 0.63956 1.00000
Fe16 Fe 0.06081 0.18762 0.47170 1.00000
Fe17 Fe 0.68490 0.54981 0.30476 1.00000
Fe18 Fe 0.06418 0.19002 0.13850 1.00000
Fe19 Fe 0.93737 0.31092 0.97139 1.00000
Fe20 Fe 0.81413 0.43694 0.80563 1.00000
Fe21 Fe 0.93703 0.31393 0.63889 1.00000
Fe22 Fe 0.80739 0.43507 0.47013 1.00000
Fe23 Fe 0.93571 0.31270 0.30285 1.00000
Fe24 Fe 0.81250 0.43571 0.14211 1.00000
Fe25 Fe 0.06429 0.68730 0.69715 1.00000
Fe26 Fe 0.18750 0.56429 0.85789 1.00000
Fe27 Fe 0.19261 0.56493 0.52987 1.00000
Fe28 Fe 0.06297 0.68607 0.36111 1.00000
Fe29 Fe 0.18587 0.56306 0.19437 1.00000
Fe30 Fe 0.06263 0.68908 0.02861 1.00000
Fe31 Fe 0.93582 0.80998 0.86150 1.00000
Fe32 Fe 0.93919 0.81238 0.52830 1.00000
Fe33 Fe 0.31510 0.45019 0.69524 1.00000
Fe34 Fe 0.31428 0.43769 0.36044 1.00000
Fe35 Fe 0.93447 0.80646 0.19688 1.00000
Fe36 Fe 0.31221 0.43626 0.02743 1.00000
Fe37 Fe 0.54981 0.68490 0.80476 1.00000
Fe38 Fe 0.56374 0.68779 0.47257 1.00000
Fe39 Fe 0.56231 0.68572 0.13956 1.00000
Fe40 Fe 0.43507 0.80739 0.97013 1.00000
Fe41 Fe 0.31270 0.93571 0.80285 1.00000
Fe42 Fe 0.43571 0.81250 0.64211 1.00000
Fe43 Fe 0.31092 0.93737 0.47139 1.00000
Fe44 Fe 0.31393 0.93703 0.13889 1.00000
Fe45 Fe 0.43694 0.81413 0.30563 1.00000
Fe46 Fe 0.80646 0.93447 0.69688 1.00000
Fe47 Fe 0.80998 0.93582 0.36150 1.00000
Fe48 Fe 0.81238 0.93919 0.02830 1.00000
N1 N 0.31813 0.18536 0.74821 1.00000
N2 N 0.31731 0.18358 0.41575 1.00000
N3 N 0.31701 0.18074 0.08250 1.00000
N4 N 0.68188 0.31910 0.91767 1.00000
N5 N 0.81773 0.18227 0.75000 1.00000
N6 N 0.68090 0.31812 0.58233 1.00000
N7 N 0.81562 0.18527 0.08721 1.00000
N8 N 0.81473 0.18438 0.41279 1.00000
N9 N 0.81464 0.68187 0.75179 1.00000
N10 N 0.81642 0.68269 0.08425 1.00000
N11 N 0.81926 0.68299 0.41750 1.00000
N12 N 0.18358 0.31731 0.91575 1.00000
N13 N 0.18074 0.31701 0.58250 1.00000
N14 N 0.18536 0.31813 0.24821 1.00000
N15 N 0.31910 0.68188 0.41767 1.00000
N16 N 0.31812 0.68090 0.08233 1.00000
N17 N 0.18438 0.81473 0.91279 1.00000
N18 N 0.18527 0.81562 0.58721 1.00000
N19 N 0.18227 0.81773 0.25000 1.00000
N20 N 0.68299 0.81926 0.91750 1.00000
N21 N 0.68269 0.81642 0.58425 1.00000
N22 N 0.68187 0.81464 0.25179 1.00000
