Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Zinc nitrosylpentacyanoferrate(III)

Material Details

Final Magnetic Moment
11.964 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
0.627 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.942 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

1.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
N2 + C + ZnCN2 + Fe3O4 + FeN
Band Gap
0.144 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3 [148]
-R 3
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra


Select an element to display a spectrum averaged over all sites of that element in the structure.

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Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2B10H9O (mp-705892) 4 0.5696
CeH14Cl3O7 (mp-505786) 4 0.7286
K2CrH2F8 (mp-866728) 4 0.7177
K2B10H13O2 (mp-705494) 4 0.6593
Re5H4(CO)20 (mp-723248) 4 0.7371
Lu4C7 (mp-15178) 2 0.7859
Ho4C7 (mp-15177) 2 0.7516
Y4C7 (mp-9530) 2 0.7482
B5H7 (mp-706630) 2 0.7774
C3N (mp-1014287) 2 0.5881
CsB9H14 (mp-27590) 3 0.7470
Te(HO)6 (mp-625950) 3 0.6141
CsBrF (mp-22935) 3 0.7374
NaH9O5 (mp-625378) 3 0.6932
B5(H2N)2 (mp-29306) 3 0.7092
FePbC5N6O (mp-640765) 5 0.6678
FeCuC5N6O (mp-642426) 5 0.7680
CdFeC5N6O (mp-558869) 5 0.5280
MnFeC5N6O (mp-637223) 5 0.5183
Li4CrH8SO7 (mp-770612) 5 0.7745
B (mp-161) 1 1.2544
B (mp-632401) 1 1.2023
B (mp-541848) 1 1.3651
S (mp-655141) 1 1.1737
Ga (mp-567540) 1 1.3094
Cs3KRe6C6(S4N3)2 (mp-555611) 6 0.7946
K2H2OsCCl5O2 (mp-774223) 6 0.8870
Te2AsS4N4(ClF2)3 (mp-695699) 6 0.9362
Cs2RuH4NCl5O3 (mp-707803) 6 0.9233
Fe4Te2MoC14(SO7)2 (mp-683793) 6 0.9436
K2H4PtC6S6(N3O)2 (mp-696056) 7 0.9419
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 0.9281
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.0652
ReAsC5SNO5F7 (mp-565400) 7 0.9863
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 0.9575
NaCa3UH16C3SO25F (mp-707264) 8 1.6161
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5290
FeP2H24C8S4NClO4 (mp-744839) 8 1.3589
CoP2H24C8S4NClO4 (mp-746679) 8 1.3547
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3184
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Fe: 5.3 eV
VASP PAW: Zn Fe_pv C N O
Final Energy/Atom
-6.8783 eV
Corrected Energy
-598.3898 eV
-598.3898 eV = -577.7780 eV (uncorrected energy) - 16.3980 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 109422

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)