FeH6C2(NO2)2

Alexandria ALEX

Alex-ID: agm005279741 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

FeH6C2(NO2)2

Alex-ID

agm005279741

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

330.14

Å³

Cell a

7.6972

Cell b

7.6972

Cell c

9.0918

α angle

55.44

β angle

55.44

γ angle

52.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

FeH6C2(NO2)2

2.00 · 6.7%

12.00 · 40.0%

4.00 · 13.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0259

eV/atom

Formation energy

-1.1069

eV/atom

Corrected total energy

-197.3808

Raw total energy

-186.2965

Electronic Structure

Indirect band gap

2.4937

Direct band gap

2.5150

DOS at Fermi level

0.0000

Total magnetisation

8.0081

μB

Additional Information

Prototype ID

AB2C2D4E6_0_spg15

Decomposition

H6C(NO)2 FeO FeCO3 C

Computed at

2023-05-14 03:26:48.598027

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: agm005279741).

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 agm005279741
data_agm005279741
_cell_length_a     7.69721
_cell_length_b     7.69721
_cell_length_c     9.09177
_cell_angle_alpha  55.43979
_cell_angle_beta   55.43979
_cell_angle_gamma  52.25271
_cell_volume       330.14045
_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 0.24494 0.75506 0.25000 1.00000
  Fe2 Fe 0.75506 0.24494 0.75000 1.00000
  H1 H 0.80205 0.94776 0.23648 1.00000
  H2 H 0.05224 0.19795 0.26352 1.00000
  H3 H 0.19795 0.05224 0.76352 1.00000
  H4 H 0.94776 0.80205 0.73648 1.00000
  H5 H 0.78562 0.81284 0.46069 1.00000
  H6 H 0.18716 0.21438 0.03931 1.00000
  H7 H 0.21438 0.18716 0.53931 1.00000
  H8 H 0.81284 0.78562 0.96069 1.00000
  H9 H 0.90969 0.66249 0.32848 1.00000
  H10 H 0.33751 0.09031 0.17152 1.00000
  H11 H 0.09031 0.33751 0.67152 1.00000
  H12 H 0.66249 0.90969 0.82848 1.00000
  C1 C 0.49907 0.38538 0.08536 1.00000
  C2 C 0.61462 0.50093 0.41464 1.00000
  C3 C 0.50093 0.61462 0.91464 1.00000
  C4 C 0.38538 0.49907 0.58536 1.00000
  N1 N 0.89402 0.80628 0.32631 1.00000
  N2 N 0.19372 0.10598 0.17369 1.00000
  N3 N 0.10598 0.19372 0.67369 1.00000
  N4 N 0.80628 0.89402 0.82631 1.00000
  O1 O 0.38511 0.39824 0.24960 1.00000
  O2 O 0.60176 0.61489 0.25040 1.00000
  O3 O 0.61489 0.60176 0.75040 1.00000
  O4 O 0.39824 0.38511 0.74960 1.00000
  O5 O 0.61445 0.19938 0.04549 1.00000
  O6 O 0.80062 0.38555 0.45451 1.00000
  O7 O 0.38555 0.80062 0.95451 1.00000
  O8 O 0.19938 0.61445 0.54549 1.00000

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