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Fe2(CN2)3

Alexandria ALEX

Alex-ID: agm005508629 · Space group: R32 (#155)

Basic Information

Formula
Fe2(CN2)3
Alex-ID
agm005508629
Elements
3
Sites
11
Space group
R32 (#155)
Crystal system
trigonal
Volume
112.03
ų
Cell a
5.6546
Å
Cell b
5.1949
Å
Cell c
14.3807
Å
α angle
90.00
°
β angle
147.97
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2(CN2)3
Fe
2.00 · 18.2%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3281
eV/atom
Formation energy
0.2161
eV/atom
Corrected total energy
-89.9345
eV
Raw total energy
-89.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1177
eV
DOS at Fermi level
3.2332
Total magnetisation
1.7265
μB

Additional Information

Prototype ID

A2B3C6_124_spg155

Decomposition

N2 C FeN

Computed at

2023-03-15 10:36:28.537655

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: agm005508629).

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 agm005508629
data_agm005508629
_cell_length_a     5.65458
_cell_length_b     5.19495
_cell_length_c     14.38075
_cell_angle_alpha  89.99999
_cell_angle_beta   147.96613
_cell_angle_gamma  62.65435
_cell_volume       112.03480
_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 1.00000 0.00000 0.82926 1.00000
  Fe2 Fe 0.00000 1.00000 0.17074 1.00000
  C1 C 0.06088 0.62608 0.68696 1.00000
  C2 C 1.00000 0.68696 1.00000 1.00000
  C3 C 0.93912 0.68696 0.31304 1.00000
  N1 N 0.81108 0.79487 0.18714 1.00000
  N2 N 0.99322 0.60595 0.58118 1.00000
  N3 N 0.19570 0.59917 0.98201 1.00000
  N4 N 0.00678 0.59917 0.41882 1.00000
  N5 N 0.80430 0.79487 0.01799 1.00000
  N6 N 0.18892 0.60595 0.81286 1.00000
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