FeH12(NF2)3
Alexandria ALEXAlex-ID: agm006229191 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
FeH12(NF2)3
Alex-ID
agm006229191
Elements
4
Sites
88
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
802.12
ų
Cell a
9.2410
Å
Cell b
9.0092
Å
Cell c
9.6346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeH12(NF2)3
Fe
4.00 · 4.5%
H
48.00 · 54.5%
N
12.00 · 13.6%
F
24.00 · 27.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4785
eV/atom
Corrected total energy
-448.9866
eV
Raw total energy
-438.0546
eV
Electronic Structure
Indirect band gap
4.0964
eV
Direct band gap
4.1167
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9932
μB
Additional Information
Prototype ID
AB3C6D12_3_spg19
Decomposition
FeH12(NF2)3
Computed at
2024-09-26 07:37:02.651710
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: agm006229191).
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 agm006229191
data_agm006229191
_cell_length_a 9.24105
_cell_length_b 9.00920
_cell_length_c 9.63459
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 802.12314
_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 0.26154 0.25427 0.76076 1.00000
Fe2 Fe 0.76154 0.24573 0.23924 1.00000
Fe3 Fe 0.23846 0.74573 0.26076 1.00000
Fe4 Fe 0.73846 0.75427 0.73924 1.00000
H1 H 0.43691 0.00309 0.92323 1.00000
H2 H 0.93691 0.49691 0.07677 1.00000
H3 H 0.06309 0.99691 0.42323 1.00000
H4 H 0.56309 0.50309 0.57677 1.00000
H5 H 0.58248 0.89089 0.95123 1.00000
H6 H 0.08248 0.60911 0.04877 1.00000
H7 H 0.91752 0.10911 0.45123 1.00000
H8 H 0.41752 0.39089 0.54877 1.00000
H9 H 0.47415 0.92850 0.08367 1.00000
H10 H 0.97415 0.57150 0.91633 1.00000
H11 H 0.02585 0.07150 0.58367 1.00000
H12 H 0.52585 0.42850 0.41633 1.00000
H13 H 0.58294 0.06551 0.01639 1.00000
H14 H 0.08294 0.43449 0.98361 1.00000
H15 H 0.91706 0.93449 0.51639 1.00000
H16 H 0.41706 0.56551 0.48361 1.00000
H17 H 0.07698 0.06708 0.91482 1.00000
H18 H 0.57698 0.43292 0.08518 1.00000
H19 H 0.42302 0.93292 0.41482 1.00000
H20 H 0.92302 0.56708 0.58518 1.00000
H21 H 0.06613 0.91450 0.01436 1.00000
H22 H 0.56613 0.58550 0.98564 1.00000
H23 H 0.43387 0.08550 0.51436 1.00000
H24 H 0.93387 0.41450 0.48564 1.00000
H25 H 0.91950 0.97627 0.91759 1.00000
H26 H 0.41950 0.52373 0.08241 1.00000
H27 H 0.58050 0.02373 0.41759 1.00000
H28 H 0.08050 0.47627 0.58241 1.00000
H29 H 0.97897 0.07526 0.06147 1.00000
H30 H 0.47897 0.42474 0.93853 1.00000
H31 H 0.52103 0.92474 0.56147 1.00000
H32 H 0.02103 0.57526 0.43853 1.00000
H33 H 0.74648 0.74435 0.38620 1.00000
H34 H 0.24648 0.75565 0.61380 1.00000
H35 H 0.75352 0.25565 0.88620 1.00000
H36 H 0.25352 0.24435 0.11380 1.00000
H37 H 0.77671 0.81532 0.23069 1.00000
H38 H 0.27671 0.68468 0.76931 1.00000
H39 H 0.72329 0.18468 0.73069 1.00000
H40 H 0.22329 0.31532 0.26931 1.00000
H41 H 0.75503 0.62780 0.24454 1.00000
H42 H 0.25503 0.87220 0.75546 1.00000
H43 H 0.74497 0.37220 0.74454 1.00000
H44 H 0.24497 0.12780 0.25546 1.00000
H45 H 0.61182 0.74989 0.26225 1.00000
H46 H 0.11182 0.75011 0.73775 1.00000
H47 H 0.88818 0.25011 0.76225 1.00000
H48 H 0.38818 0.24989 0.23775 1.00000
N1 N 0.51799 0.97385 0.99355 1.00000
N2 N 0.01799 0.52615 0.00645 1.00000
N3 N 0.98201 0.02615 0.49355 1.00000
N4 N 0.48201 0.47385 0.50645 1.00000
N5 N 0.00871 0.00679 0.97775 1.00000
N6 N 0.50871 0.49321 0.02225 1.00000
N7 N 0.49129 0.99321 0.47775 1.00000
N8 N 0.99129 0.50679 0.52225 1.00000
N9 N 0.72193 0.73200 0.28050 1.00000
N10 N 0.22193 0.76800 0.71950 1.00000
N11 N 0.77807 0.26800 0.78050 1.00000
N12 N 0.27807 0.23200 0.21950 1.00000
F1 F 0.29606 0.04372 0.81239 1.00000
F2 F 0.79606 0.45628 0.18761 1.00000
F3 F 0.20394 0.95628 0.31239 1.00000
F4 F 0.70394 0.54372 0.68761 1.00000
F5 F 0.21260 0.45704 0.71151 1.00000
F6 F 0.71260 0.04296 0.28849 1.00000
F7 F 0.28740 0.54296 0.21151 1.00000
F8 F 0.78740 0.95704 0.78849 1.00000
F9 F 0.31971 0.21972 0.56693 1.00000
F10 F 0.81971 0.28028 0.43307 1.00000
F11 F 0.18029 0.78028 0.06693 1.00000
F12 F 0.68029 0.71972 0.93307 1.00000
F13 F 0.19863 0.28890 0.95515 1.00000
F14 F 0.69863 0.21110 0.04485 1.00000
F15 F 0.30137 0.71110 0.45515 1.00000
F16 F 0.80137 0.78890 0.54485 1.00000
F17 F 0.45756 0.30634 0.80871 1.00000
F18 F 0.95756 0.19366 0.19129 1.00000
F19 F 0.04244 0.69366 0.30871 1.00000
F20 F 0.54244 0.80634 0.69129 1.00000
F21 F 0.05930 0.19240 0.72085 1.00000
F22 F 0.55930 0.30760 0.27915 1.00000
F23 F 0.44070 0.80760 0.22085 1.00000
F24 F 0.94070 0.69240 0.77915 1.00000
