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FeN3ClO3

Alexandria ALEX

Alex-ID: agm005264777 · Space group: P6_3mc (#186)

Basic Information

Formula
FeN3ClO3
Alex-ID
agm005264777
Elements
4
Sites
16
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
321.61
ų
Cell a
7.6938
Å
Cell b
7.6938
Å
Cell c
6.2737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeN3ClO3
Fe
2.00 · 12.5%
N
6.00 · 37.5%
Cl
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4866
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-104.5530
eV
Raw total energy
-94.8733
eV

Electronic Structure

Indirect band gap
0.5029
eV
Direct band gap
0.5408
eV
DOS at Fermi level
-0.4950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_61_spg186

Decomposition

N2Cl NO2 N2O Fe2O3

Computed at

2023-05-07 07:55:24.313899

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: agm005264777).

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 agm005264777
data_agm005264777
_cell_length_a     7.69381
_cell_length_b     7.69381
_cell_length_c     6.27365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.61312
_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 0.33333 0.66667 0.78821 1.00000
  Fe2 Fe 0.66667 0.33333 0.28821 1.00000
  N1 N 0.79461 0.20539 0.18380 1.00000
  N2 N 0.58922 0.79461 0.68380 1.00000
  N3 N 0.20539 0.79461 0.68380 1.00000
  N4 N 0.41078 0.20539 0.18380 1.00000
  N5 N 0.79461 0.58922 0.18380 1.00000
  N6 N 0.20539 0.41078 0.68380 1.00000
  Cl1 Cl 0.33333 0.66667 0.15066 1.00000
  Cl2 Cl 0.66667 0.33333 0.65066 1.00000
  O1 O 0.86143 0.13857 0.06164 1.00000
  O2 O 0.13857 0.27715 0.56164 1.00000
  O3 O 0.13857 0.86143 0.56164 1.00000
  O4 O 0.27715 0.13857 0.06164 1.00000
  O5 O 0.72285 0.86143 0.56164 1.00000
  O6 O 0.86143 0.72285 0.06164 1.00000
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