FeH12N3(OF2)3
Alexandria ALEXAlex-ID: agm005233320 · Space group: R3c (#161)
Basic Information
Formula
FeH12N3(OF2)3
Alex-ID
agm005233320
Elements
5
Sites
50
Space group
R3c (#161)
Crystal system
trigonal
Volume
452.11
ų
Cell a
7.7235
Å
Cell b
7.7235
Å
Cell c
7.7235
Å
α angle
96.16
°
β angle
96.16
°
γ angle
96.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeH12N3(OF2)3
Fe
2.00 · 4.0%
H
24.00 · 48.0%
N
6.00 · 12.0%
O
6.00 · 12.0%
F
12.00 · 24.0%
Energy & Stability
Energy above hull
0.1858
eV/atom
Formation energy
-1.3790
eV/atom
Corrected total energy
-258.1383
eV
Raw total energy
-248.4586
eV
Electronic Structure
Indirect band gap
3.4060
eV
Direct band gap
3.4073
eV
DOS at Fermi level
0.0000
Total magnetisation
9.7969
μB
Additional Information
Prototype ID
AB3C3D6E12_5_spg161
Decomposition
Fe(NF)2 H3N2F3 H3OF H4NF N2
Computed at
2023-06-10 03:14:36.426151
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: agm005233320).
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 agm005233320
data_agm005233320
_cell_length_a 7.72346
_cell_length_b 7.72346
_cell_length_c 7.72346
_cell_angle_alpha 96.16115
_cell_angle_beta 96.16115
_cell_angle_gamma 96.16115
_cell_volume 452.10737
_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 0.78621 0.78621 0.78621 1.00000
Fe2 Fe 0.28621 0.28621 0.28621 1.00000
H1 H 0.64933 0.43004 0.86605 1.00000
H2 H 0.86605 0.64933 0.43004 1.00000
H3 H 0.43004 0.86605 0.64933 1.00000
H4 H 0.36605 0.93004 0.14933 1.00000
H5 H 0.14933 0.36605 0.93004 1.00000
H6 H 0.93004 0.14933 0.36605 1.00000
H7 H 0.86070 0.33278 0.07496 1.00000
H8 H 0.07496 0.86070 0.33278 1.00000
H9 H 0.33278 0.07496 0.86070 1.00000
H10 H 0.57496 0.83278 0.36070 1.00000
H11 H 0.36070 0.57496 0.83278 1.00000
H12 H 0.83278 0.36070 0.57496 1.00000
H13 H 0.72599 0.14088 0.03632 1.00000
H14 H 0.03632 0.72599 0.14088 1.00000
H15 H 0.14088 0.03632 0.72599 1.00000
H16 H 0.53632 0.64088 0.22599 1.00000
H17 H 0.22599 0.53632 0.64088 1.00000
H18 H 0.64088 0.22599 0.53632 1.00000
H19 H 0.64649 0.32840 0.12344 1.00000
H20 H 0.12344 0.64649 0.32840 1.00000
H21 H 0.32840 0.12344 0.64649 1.00000
H22 H 0.62344 0.82840 0.14649 1.00000
H23 H 0.14649 0.62344 0.82840 1.00000
H24 H 0.82840 0.14649 0.62344 1.00000
N1 N 0.73100 0.27794 0.03868 1.00000
N2 N 0.03868 0.73100 0.27794 1.00000
N3 N 0.27794 0.03868 0.73100 1.00000
N4 N 0.53868 0.77794 0.23100 1.00000
N5 N 0.23100 0.53868 0.77794 1.00000
N6 N 0.77794 0.23100 0.53868 1.00000
O1 O 0.67268 0.30232 0.86354 1.00000
O2 O 0.86354 0.67268 0.30232 1.00000
O3 O 0.30232 0.86354 0.67268 1.00000
O4 O 0.36354 0.80232 0.17268 1.00000
O5 O 0.17268 0.36354 0.80232 1.00000
O6 O 0.80232 0.17268 0.36354 1.00000
F1 F 0.60532 0.61033 0.85125 1.00000
F2 F 0.85125 0.60532 0.61033 1.00000
F3 F 0.61033 0.85125 0.60532 1.00000
F4 F 0.35125 0.11033 0.10532 1.00000
F5 F 0.10532 0.35125 0.11033 1.00000
F6 F 0.11033 0.10532 0.35125 1.00000
F7 F 0.93225 0.98610 0.71927 1.00000
F8 F 0.71927 0.93225 0.98610 1.00000
F9 F 0.98610 0.71927 0.93225 1.00000
F10 F 0.21927 0.48610 0.43225 1.00000
F11 F 0.43225 0.21927 0.48610 1.00000
F12 F 0.48610 0.43225 0.21927 1.00000
