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Fe(CN)6

Alexandria ALEX

Alex-ID: agm005254492 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Fe(CN)6
Alex-ID
agm005254492
Elements
3
Sites
26
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
361.10
ų
Cell a
10.0247
Å
Cell b
5.7111
Å
Cell c
6.3098
Å
α angle
88.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CN)6
Fe
2.00 · 7.7%
C
12.00 · 46.2%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.7305
eV/atom
Formation energy
0.6832
eV/atom
Corrected total energy
-205.2793
eV
Raw total energy
-205.2793
eV

Electronic Structure

Indirect band gap
1.5779
eV
Direct band gap
1.8697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_72_spg53

Decomposition

N2 C FeN

Computed at

2023-05-10 19:15:53.289297

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: agm005254492).

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 agm005254492
data_agm005254492
_cell_length_a     10.02465
_cell_length_b     5.71107
_cell_length_c     6.30977
_cell_angle_alpha  88.37617
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.09849
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  C1 C 0.33333 0.17153 0.49678 1.00000
  C2 C 0.66667 0.82847 0.50322 1.00000
  C3 C 0.83333 0.82847 0.00322 1.00000
  C4 C 0.16667 0.17153 0.99678 1.00000
  C5 C 0.94125 0.17507 0.76697 1.00000
  C6 C 0.05875 0.82493 0.23303 1.00000
  C7 C 0.44125 0.82493 0.73303 1.00000
  C8 C 0.55875 0.17507 0.26697 1.00000
  C9 C 0.55918 0.17548 0.72322 1.00000
  C10 C 0.44082 0.82452 0.27678 1.00000
  C11 C 0.05918 0.82452 0.77678 1.00000
  C12 C 0.94082 0.17548 0.22322 1.00000
  N1 N 0.58517 0.24933 0.89264 1.00000
  N2 N 0.41483 0.75067 0.10736 1.00000
  N3 N 0.08517 0.75067 0.60736 1.00000
  N4 N 0.91483 0.24933 0.39264 1.00000
  N5 N 0.91520 0.24804 0.59365 1.00000
  N6 N 0.08480 0.75196 0.40635 1.00000
  N7 N 0.41520 0.75196 0.90635 1.00000
  N8 N 0.58480 0.24804 0.09365 1.00000
  N9 N 0.26896 0.27096 0.99560 1.00000
  N10 N 0.73104 0.72904 0.00440 1.00000
  N11 N 0.76896 0.72904 0.50440 1.00000
  N12 N 0.23104 0.27096 0.49560 1.00000
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