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FeNO2

Alexandria ALEX

Alex-ID: agm005656077 · Space group: C2/m (#12)

Basic Information

Formula
FeNO2
Alex-ID
agm005656077
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.99
ų
Cell a
2.9630
Å
Cell b
2.9702
Å
Cell c
19.0963
Å
α angle
33.56
°
β angle
94.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNO2
Fe
2.00 · 25.0%
N
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
-0.8659
eV/atom
Corrected total energy
-59.5903
eV
Raw total energy
-51.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
3.5202
Total magnetisation
8.1574
μB

Additional Information

Prototype ID

ABC2_9362_spg12

Decomposition

N2O Fe2O3

Computed at

2023-07-13 07:39:42.229414

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: agm005656077).

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 agm005656077
data_agm005656077
_cell_length_a     2.96301
_cell_length_b     2.97017
_cell_length_c     19.09630
_cell_angle_alpha  33.56216
_cell_angle_beta   94.44953
_cell_angle_gamma  90.00000
_cell_volume       91.99108
_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 0.30725 0.13677 0.61451 1.00000
  Fe2 Fe 0.69275 0.86323 0.38549 1.00000
  N1 N 0.02859 0.79167 0.05718 1.00000
  N2 N 0.97141 0.20833 0.94282 1.00000
  O1 O 0.19824 0.30389 0.39648 1.00000
  O2 O 0.80176 0.69611 0.60352 1.00000
  O3 O 0.92141 0.96575 0.84281 1.00000
  O4 O 0.07859 0.03425 0.15719 1.00000
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