FeH12(NO6)2
Alexandria ALEXAlex-ID: agm006396397 · Space group: P2_1/c (#14)
Basic Information
Formula
FeH12(NO6)2
Alex-ID
agm006396397
Elements
4
Sites
54
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
542.28
ų
Cell a
6.2974
Å
Cell b
12.6093
Å
Cell c
6.8330
Å
α angle
90.00
°
β angle
91.89
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeH12(NO6)2
Fe
2.00 · 3.7%
H
24.00 · 44.4%
N
4.00 · 7.4%
O
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0106
eV/atom
Formation energy
-1.2938
eV/atom
Corrected total energy
-315.3492
eV
Raw total energy
-293.0282
eV
Electronic Structure
Indirect band gap
2.5154
eV
Direct band gap
2.5158
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C12D12_4_spg14
Decomposition
FeHO2 N2O FeH12(NO5)3 H2O
Computed at
2024-12-05 08:03:29
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: agm006396397).
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 agm006396397
data_agm006396397
_cell_length_a 6.29743
_cell_length_b 12.60929
_cell_length_c 6.83296
_cell_angle_alpha 90.00000
_cell_angle_beta 91.89269
_cell_angle_gamma 90.00000
_cell_volume 542.28303
_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 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.50000 1.00000
H1 H 0.93034 0.28381 0.98004 1.00000
H2 H 0.06966 0.78381 0.51996 1.00000
H3 H 0.06966 0.71619 0.01996 1.00000
H4 H 0.93034 0.21619 0.48004 1.00000
H5 H 0.18114 0.30503 0.00886 1.00000
H6 H 0.81886 0.80503 0.49114 1.00000
H7 H 0.81886 0.69497 0.99114 1.00000
H8 H 0.18114 0.19497 0.50886 1.00000
H9 H 0.63416 0.51640 0.74884 1.00000
H10 H 0.36584 0.01640 0.75116 1.00000
H11 H 0.36584 0.48360 0.25116 1.00000
H12 H 0.63416 0.98360 0.24884 1.00000
H13 H 0.60717 0.41322 0.88286 1.00000
H14 H 0.39283 0.91322 0.61714 1.00000
H15 H 0.39283 0.58678 0.11714 1.00000
H16 H 0.60717 0.08678 0.38286 1.00000
H17 H 0.78786 0.43570 0.32868 1.00000
H18 H 0.21214 0.93570 0.17132 1.00000
H19 H 0.21214 0.56430 0.67132 1.00000
H20 H 0.78786 0.06430 0.82868 1.00000
H21 H 0.79476 0.56120 0.35531 1.00000
H22 H 0.20524 0.06120 0.14469 1.00000
H23 H 0.20524 0.43880 0.64469 1.00000
H24 H 0.79476 0.93880 0.85531 1.00000
N1 N 0.52523 0.20320 0.93921 1.00000
N2 N 0.47477 0.70320 0.56079 1.00000
N3 N 0.47477 0.79680 0.06079 1.00000
N4 N 0.52523 0.29680 0.43921 1.00000
O1 O 0.03806 0.33276 0.03622 1.00000
O2 O 0.96194 0.83276 0.46378 1.00000
O3 O 0.96194 0.66724 0.96378 1.00000
O4 O 0.03806 0.16724 0.53622 1.00000
O5 O 0.70857 0.46651 0.83734 1.00000
O6 O 0.29143 0.96651 0.66266 1.00000
O7 O 0.29143 0.53349 0.16266 1.00000
O8 O 0.70857 0.03349 0.33734 1.00000
O9 O 0.83318 0.50338 0.26829 1.00000
O10 O 0.16682 0.00338 0.23171 1.00000
O11 O 0.16682 0.49662 0.73171 1.00000
O12 O 0.83318 0.99662 0.76829 1.00000
O13 O 0.45773 0.29622 0.97444 1.00000
O14 O 0.54227 0.79622 0.52556 1.00000
O15 O 0.54227 0.70378 0.02556 1.00000
O16 O 0.45773 0.20378 0.47444 1.00000
O17 O 0.71906 0.19020 0.89980 1.00000
O18 O 0.28094 0.69020 0.60020 1.00000
O19 O 0.28094 0.80980 0.10020 1.00000
O20 O 0.71906 0.30980 0.39980 1.00000
O21 O 0.40000 0.12522 0.94326 1.00000
O22 O 0.60000 0.62522 0.55674 1.00000
O23 O 0.60000 0.87478 0.05674 1.00000
O24 O 0.40000 0.37478 0.44326 1.00000
