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Zn3Fe2(CN)12

Alexandria ALEX

Alex-ID: agm006236372 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Zn3Fe2(CN)12
Alex-ID
agm006236372
Elements
4
Sites
58
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,510.90
ų
Cell a
13.1536
Å
Cell b
13.1536
Å
Cell c
13.1536
Å
α angle
57.35
°
β angle
57.35
°
γ angle
57.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Fe2(CN)12
Zn
6.00 · 10.3%
Fe
4.00 · 6.9%
C
24.00 · 41.4%
N
24.00 · 41.4%

Energy & Stability

Energy above hull
0.2226
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-449.4852
eV
Raw total energy
-449.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
45.8589
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3C12D12_4_spg167

Decomposition

FeN N2 C ZnCN2

Computed at

2024-11-11 03:57:54

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: agm006236372).

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 agm006236372
data_agm006236372
_cell_length_a     13.15361
_cell_length_b     13.15361
_cell_length_c     13.15361
_cell_angle_alpha  57.34515
_cell_angle_beta   57.34515
_cell_angle_gamma  57.34514
_cell_volume       1510.89946
_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
  Zn1 Zn 0.96055 0.25000 0.53945 1.00000
  Zn2 Zn 0.46055 0.03945 0.75000 1.00000
  Zn3 Zn 0.25000 0.53945 0.96055 1.00000
  Zn4 Zn 0.53945 0.96055 0.25000 1.00000
  Zn5 Zn 0.75000 0.46055 0.03945 1.00000
  Zn6 Zn 0.03945 0.75000 0.46055 1.00000
  Fe1 Fe 0.64664 0.64664 0.64664 1.00000
  Fe2 Fe 0.35336 0.35336 0.35336 1.00000
  Fe3 Fe 0.85336 0.85336 0.85336 1.00000
  Fe4 Fe 0.14664 0.14664 0.14664 1.00000
  C1 C 0.55306 0.79441 0.69571 1.00000
  C2 C 0.25248 0.50219 0.40116 1.00000
  C3 C 0.05306 0.19571 0.29441 1.00000
  C4 C 0.69571 0.55306 0.79441 1.00000
  C5 C 0.99781 0.24752 0.09884 1.00000
  C6 C 0.29441 0.05306 0.19571 1.00000
  C7 C 0.20559 0.30429 0.44694 1.00000
  C8 C 0.49781 0.59884 0.74752 1.00000
  C9 C 0.74752 0.49781 0.59884 1.00000
  C10 C 0.79441 0.69571 0.55306 1.00000
  C11 C 0.50219 0.40116 0.25248 1.00000
  C12 C 0.30429 0.44694 0.20559 1.00000
  C13 C 0.90116 0.00219 0.75248 1.00000
  C14 C 0.70559 0.94694 0.80429 1.00000
  C15 C 0.00219 0.75248 0.90116 1.00000
  C16 C 0.40116 0.25248 0.50219 1.00000
  C17 C 0.94694 0.80429 0.70559 1.00000
  C18 C 0.24752 0.09884 0.99781 1.00000
  C19 C 0.44694 0.20559 0.30429 1.00000
  C20 C 0.75248 0.90116 0.00219 1.00000
  C21 C 0.59884 0.74752 0.49781 1.00000
  C22 C 0.80429 0.70559 0.94694 1.00000
  C23 C 0.09884 0.99781 0.24752 1.00000
  C24 C 0.19571 0.29441 0.05306 1.00000
  N1 N 0.18513 0.59479 0.42902 1.00000
  N2 N 0.27424 0.50025 0.11521 1.00000
  N3 N 0.07098 0.90521 0.31487 1.00000
  N4 N 0.77424 0.61521 0.00025 1.00000
  N5 N 0.22576 0.38479 0.99975 1.00000
  N6 N 0.81487 0.40521 0.57098 1.00000
  N7 N 0.59479 0.42902 0.18513 1.00000
  N8 N 0.90521 0.31487 0.07098 1.00000
  N9 N 0.49975 0.88479 0.72576 1.00000
  N10 N 0.00025 0.77424 0.61521 1.00000
  N11 N 0.92902 0.09479 0.68513 1.00000
  N12 N 0.42902 0.18513 0.59479 1.00000
  N13 N 0.61521 0.00025 0.77424 1.00000
  N14 N 0.50025 0.11521 0.27424 1.00000
  N15 N 0.99975 0.22576 0.38479 1.00000
  N16 N 0.57098 0.81487 0.40521 1.00000
  N17 N 0.88479 0.72576 0.49975 1.00000
  N18 N 0.72576 0.49975 0.88479 1.00000
  N19 N 0.38479 0.99975 0.22576 1.00000
  N20 N 0.31487 0.07098 0.90521 1.00000
  N21 N 0.11521 0.27424 0.50025 1.00000
  N22 N 0.09479 0.68513 0.92902 1.00000
  N23 N 0.40521 0.57098 0.81487 1.00000
  N24 N 0.68513 0.92902 0.09479 1.00000
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