FeH14C4NOF4
Alexandria ALEXAlex-ID: agm005227889 · Space group: P-1 (#2)
Basic Information
Formula
FeH14C4NOF4
Alex-ID
agm005227889
Elements
6
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
467.24
ų
Cell a
7.0179
Å
Cell b
8.2859
Å
Cell c
9.2575
Å
α angle
114.31
°
β angle
83.42
°
γ angle
107.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeH14C4NOF4
Fe
2.00 · 4.0%
H
28.00 · 56.0%
C
8.00 · 16.0%
N
2.00 · 4.0%
O
2.00 · 4.0%
F
8.00 · 16.0%
Energy & Stability
Energy above hull
0.1048
eV/atom
Formation energy
-0.9645
eV/atom
Corrected total energy
-266.8384
eV
Raw total energy
-259.9678
eV
Electronic Structure
Indirect band gap
3.8188
eV
Direct band gap
3.8195
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9940
μB
Additional Information
Prototype ID
ABCD4E4F14_0_spg2
Decomposition
H3OF H4C H4NF FeF2 C
Computed at
2023-06-10 07:55:31.593458
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: agm005227889).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005227889
data_agm005227889
_cell_length_a 7.01786
_cell_length_b 8.28592
_cell_length_c 9.25747
_cell_angle_alpha 114.30997
_cell_angle_beta 83.42021
_cell_angle_gamma 107.73180
_cell_volume 467.24218
_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 0.82492 0.00478 0.12499 1.00000
Fe2 Fe 0.17508 0.99522 0.87501 1.00000
H1 H 0.26111 0.49272 0.35100 1.00000
H2 H 0.40173 0.66887 0.11731 1.00000
H3 H 0.46855 0.69277 0.36867 1.00000
H4 H 0.19153 0.46781 0.08668 1.00000
H5 H 0.89044 0.67332 0.26627 1.00000
H6 H 0.71994 0.29286 0.48029 1.00000
H7 H 0.22411 0.96137 0.49175 1.00000
H8 H 0.54370 0.83644 0.88218 1.00000
H9 H 0.94480 0.68309 0.45540 1.00000
H10 H 0.05520 0.31691 0.54460 1.00000
H11 H 0.10956 0.32668 0.73373 1.00000
H12 H 0.45630 0.16356 0.11782 1.00000
H13 H 0.73889 0.50728 0.64900 1.00000
H14 H 0.93164 0.47497 0.27991 1.00000
H15 H 0.80847 0.53219 0.91332 1.00000
H16 H 0.76283 0.80817 0.83050 1.00000
H17 H 0.83967 0.33254 0.93154 1.00000
H18 H 0.15816 0.94268 0.30183 1.00000
H19 H 0.77589 0.03863 0.50825 1.00000
H20 H 0.53145 0.30723 0.63133 1.00000
H21 H 0.06836 0.52503 0.72009 1.00000
H22 H 0.84184 0.05732 0.69817 1.00000
H23 H 0.59827 0.33113 0.88269 1.00000
H24 H 0.28006 0.70714 0.51971 1.00000
H25 H 0.59139 0.04701 0.66181 1.00000
H26 H 0.23717 0.19183 0.16950 1.00000
H27 H 0.16033 0.66746 0.06846 1.00000
H28 H 0.40861 0.95299 0.33819 1.00000
C1 C 0.69027 0.35657 0.60710 1.00000
C2 C 0.23983 0.61878 0.13016 1.00000
C3 C 0.25007 0.90482 0.36373 1.00000
C4 C 0.02739 0.37384 0.67237 1.00000
C5 C 0.74993 0.09518 0.63627 1.00000
C6 C 0.76017 0.38122 0.86984 1.00000
C7 C 0.30973 0.64343 0.39290 1.00000
C8 C 0.97261 0.62616 0.32763 1.00000
N1 N 0.19258 0.69788 0.30350 1.00000
N2 N 0.80742 0.30212 0.69650 1.00000
O1 O 0.33853 0.18490 0.08357 1.00000
O2 O 0.66147 0.81510 0.91643 1.00000
F1 F 0.02648 0.86229 0.01869 1.00000
F2 F 0.28744 0.14107 0.75858 1.00000
F3 F 0.96725 0.81726 0.71936 1.00000
F4 F 0.71256 0.85893 0.24142 1.00000
F5 F 0.35901 0.84965 0.80973 1.00000
F6 F 0.03275 0.18274 0.28064 1.00000
F7 F 0.97352 0.13771 0.98131 1.00000
F8 F 0.64099 0.15035 0.19027 1.00000
