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FeH8(NO5)2

Alexandria ALEX

Alex-ID: agm006708359 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
FeH8(NO5)2
Alex-ID
agm006708359
Elements
4
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
798.37
ų
Cell a
5.4189
Å
Cell b
27.2970
Å
Cell c
6.2976
Å
α angle
90.00
°
β angle
121.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH8(NO5)2
Fe
4.00 · 4.8%
H
32.00 · 38.1%
N
8.00 · 9.5%
O
40.00 · 47.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.2729
eV/atom
Corrected total energy
-506.3922
eV
Raw total energy
-467.3686
eV

Electronic Structure

Indirect band gap
2.8989
eV
Direct band gap
2.9187
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0054
μB

Additional Information

Prototype ID

AB2C8D10_11_spg14

Decomposition

FeHO2 N2O FeH12(NO5)3 H2O

Computed at

2024-12-24 15:52:56

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: agm006708359).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006708359
data_agm006708359
_cell_length_a     5.41890
_cell_length_b     27.29699
_cell_length_c     6.29759
_cell_angle_alpha  90.00000
_cell_angle_beta   121.01404
_cell_angle_gamma  90.00000
_cell_volume       798.36590
_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 0.19676 0.62471 0.72300 1.00000
  Fe2 Fe 0.80324 0.12471 0.77700 1.00000
  Fe3 Fe 0.80324 0.37529 0.27700 1.00000
  Fe4 Fe 0.19676 0.87529 0.22300 1.00000
  H1 H 0.67719 0.66990 0.58142 1.00000
  H2 H 0.32281 0.16990 0.91858 1.00000
  H3 H 0.32281 0.33010 0.41858 1.00000
  H4 H 0.67719 0.83010 0.08142 1.00000
  H5 H 0.90771 0.71312 0.68038 1.00000
  H6 H 0.09229 0.21312 0.81962 1.00000
  H7 H 0.09229 0.28688 0.31962 1.00000
  H8 H 0.90771 0.78688 0.18038 1.00000
  H9 H 0.20848 0.55936 0.07422 1.00000
  H10 H 0.79152 0.05936 0.42578 1.00000
  H11 H 0.79152 0.44064 0.92578 1.00000
  H12 H 0.20848 0.94064 0.57422 1.00000
  H13 H 0.91194 0.58632 0.92715 1.00000
  H14 H 0.08806 0.08632 0.57285 1.00000
  H15 H 0.08806 0.41368 0.07285 1.00000
  H16 H 0.91194 0.91368 0.42715 1.00000
  H17 H 0.74635 0.61011 0.27217 1.00000
  H18 H 0.25365 0.11011 0.22783 1.00000
  H19 H 0.25365 0.38989 0.72783 1.00000
  H20 H 0.74635 0.88989 0.77217 1.00000
  H21 H 0.80647 0.55449 0.37504 1.00000
  H22 H 0.19353 0.05449 0.12496 1.00000
  H23 H 0.19353 0.44551 0.62496 1.00000
  H24 H 0.80647 0.94551 0.87504 1.00000
  H25 H 0.15546 0.68038 0.35572 1.00000
  H26 H 0.84454 0.18038 0.14428 1.00000
  H27 H 0.84454 0.31962 0.64428 1.00000
  H28 H 0.15546 0.81962 0.85572 1.00000
  H29 H 0.24725 0.62922 0.30569 1.00000
  H30 H 0.75275 0.12922 0.19431 1.00000
  H31 H 0.75275 0.37078 0.69431 1.00000
  H32 H 0.24725 0.87078 0.80569 1.00000
  N1 N 0.63267 0.70501 0.02135 1.00000
  N2 N 0.36733 0.20501 0.47865 1.00000
  N3 N 0.36733 0.29499 0.97865 1.00000
  N4 N 0.63267 0.79499 0.52135 1.00000
  N5 N 0.50134 0.52484 0.76428 1.00000
  N6 N 0.49866 0.02484 0.73572 1.00000
  N7 N 0.49866 0.47516 0.23572 1.00000
  N8 N 0.50134 0.97516 0.26428 1.00000
  O1 O 0.88607 0.67706 0.67822 1.00000
  O2 O 0.11393 0.17706 0.82178 1.00000
  O3 O 0.11393 0.32294 0.32178 1.00000
  O4 O 0.88607 0.82294 0.17822 1.00000
  O5 O 0.12369 0.59224 0.01015 1.00000
  O6 O 0.87631 0.09224 0.48985 1.00000
  O7 O 0.87631 0.40776 0.98985 1.00000
  O8 O 0.12369 0.90776 0.51015 1.00000
  O9 O 0.83774 0.58960 0.42208 1.00000
  O10 O 0.16226 0.08960 0.07792 1.00000
  O11 O 0.16226 0.41040 0.57792 1.00000
  O12 O 0.83774 0.91040 0.92208 1.00000
  O13 O 0.29224 0.65263 0.44176 1.00000
  O14 O 0.70776 0.15263 0.05824 1.00000
  O15 O 0.70776 0.34737 0.55824 1.00000
  O16 O 0.29224 0.84737 0.94176 1.00000
  O17 O 0.44879 0.73199 0.85933 1.00000
  O18 O 0.55121 0.23199 0.64067 1.00000
  O19 O 0.55121 0.26801 0.14067 1.00000
  O20 O 0.44879 0.76801 0.35933 1.00000
  O21 O 0.87816 0.72096 0.18629 1.00000
  O22 O 0.12184 0.22096 0.31371 1.00000
  O23 O 0.12184 0.27904 0.81371 1.00000
  O24 O 0.87816 0.77904 0.68629 1.00000
  O25 O 0.57922 0.65863 0.02610 1.00000
  O26 O 0.42078 0.15863 0.47390 1.00000
  O27 O 0.42078 0.34137 0.97390 1.00000
  O28 O 0.57922 0.84137 0.52610 1.00000
  O29 O 0.70101 0.49942 0.77830 1.00000
  O30 O 0.29899 0.99942 0.72170 1.00000
  O31 O 0.29899 0.50058 0.22170 1.00000
  O32 O 0.70101 0.00058 0.27830 1.00000
  O33 O 0.26752 0.50723 0.72434 1.00000
  O34 O 0.73248 0.00723 0.77566 1.00000
  O35 O 0.73248 0.49277 0.27566 1.00000
  O36 O 0.26752 0.99277 0.22434 1.00000
  O37 O 0.54040 0.57197 0.79560 1.00000
  O38 O 0.45960 0.07197 0.70440 1.00000
  O39 O 0.45960 0.42803 0.20440 1.00000
  O40 O 0.54040 0.92803 0.29560 1.00000
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