Zn3Co2(CN)12
Alexandria ALEXAlex-ID: agm006226090 · Space group: R-3c (#167)
Basic Information
Formula
Zn3Co2(CN)12
Alex-ID
agm006226090
Elements
4
Sites
58
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,482.08
ų
Cell a
13.0992
Å
Cell b
13.0992
Å
Cell c
13.0992
Å
α angle
57.07
°
β angle
57.07
°
γ angle
57.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zn3Co2(CN)12
Zn
6.00 · 10.3%
Co
4.00 · 6.9%
C
24.00 · 41.4%
N
24.00 · 41.4%
Energy & Stability
Energy above hull
0.1464
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-446.6584
eV
Raw total energy
-446.6583
eV
Electronic Structure
Indirect band gap
4.0875
eV
Direct band gap
4.0914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7210
μB
Additional Information
Prototype ID
A2B3C12D12_4_spg167
Decomposition
CoN N2 C ZnCN2
Computed at
2024-11-11 02:11:12
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: agm006226090).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006226090
data_agm006226090
_cell_length_a 13.09920
_cell_length_b 13.09920
_cell_length_c 13.09920
_cell_angle_alpha 57.07186
_cell_angle_beta 57.07186
_cell_angle_gamma 57.07186
_cell_volume 1482.08011
_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 0.95955 0.54045 0.25000 1.00000
Zn2 Zn 0.54045 0.25000 0.95955 1.00000
Zn3 Zn 0.25000 0.95955 0.54045 1.00000
Zn4 Zn 0.04045 0.45955 0.75000 1.00000
Zn5 Zn 0.45955 0.75000 0.04045 1.00000
Zn6 Zn 0.75000 0.04045 0.45955 1.00000
Co1 Co 0.14734 0.14734 0.14734 1.00000
Co2 Co 0.35266 0.35266 0.35266 1.00000
Co3 Co 0.85266 0.85266 0.85266 1.00000
Co4 Co 0.64734 0.64734 0.64734 1.00000
C1 C 0.05397 0.29348 0.19586 1.00000
C2 C 0.29348 0.19586 0.05397 1.00000
C3 C 0.19586 0.05397 0.29348 1.00000
C4 C 0.20652 0.44603 0.30414 1.00000
C5 C 0.44603 0.30414 0.20652 1.00000
C6 C 0.30414 0.20652 0.44603 1.00000
C7 C 0.94603 0.70652 0.80414 1.00000
C8 C 0.70652 0.80414 0.94603 1.00000
C9 C 0.80414 0.94603 0.70652 1.00000
C10 C 0.79348 0.55397 0.69586 1.00000
C11 C 0.55397 0.69586 0.79348 1.00000
C12 C 0.69586 0.79348 0.55397 1.00000
C13 C 0.10019 0.24667 0.00004 1.00000
C14 C 0.24667 0.00004 0.10019 1.00000
C15 C 0.00004 0.10019 0.24667 1.00000
C16 C 0.25333 0.39981 0.49996 1.00000
C17 C 0.39981 0.49996 0.25333 1.00000
C18 C 0.49996 0.25333 0.39981 1.00000
C19 C 0.89981 0.75333 0.99996 1.00000
C20 C 0.75333 0.99996 0.89981 1.00000
C21 C 0.99996 0.89981 0.75333 1.00000
C22 C 0.74667 0.60019 0.50004 1.00000
C23 C 0.60019 0.50004 0.74667 1.00000
C24 C 0.50004 0.74667 0.60019 1.00000
N1 N 0.99967 0.38417 0.22629 1.00000
N2 N 0.38417 0.22629 0.99967 1.00000
N3 N 0.22629 0.99967 0.38417 1.00000
N4 N 0.11583 0.50033 0.27371 1.00000
N5 N 0.50033 0.27371 0.11583 1.00000
N6 N 0.27371 0.11583 0.50033 1.00000
N7 N 0.00033 0.61583 0.77371 1.00000
N8 N 0.61583 0.77371 0.00033 1.00000
N9 N 0.77371 0.00033 0.61583 1.00000
N10 N 0.88417 0.49967 0.72629 1.00000
N11 N 0.49967 0.72629 0.88417 1.00000
N12 N 0.72629 0.88417 0.49967 1.00000
N13 N 0.07234 0.31353 0.90690 1.00000
N14 N 0.31353 0.90690 0.07234 1.00000
N15 N 0.90690 0.07234 0.31353 1.00000
N16 N 0.18647 0.42766 0.59310 1.00000
N17 N 0.42766 0.59310 0.18647 1.00000
N18 N 0.59310 0.18647 0.42766 1.00000
N19 N 0.92766 0.68647 0.09310 1.00000
N20 N 0.68647 0.09310 0.92766 1.00000
N21 N 0.09310 0.92766 0.68647 1.00000
N22 N 0.81353 0.57234 0.40690 1.00000
N23 N 0.57234 0.40690 0.81353 1.00000
N24 N 0.40690 0.81353 0.57234 1.00000
