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

Tags: Potassium tetracyanocadmate Dipotassium tetracyanocadmate

Material Details

Final Magnetic Moment
0.000 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
-0.200 eV

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

Energy Above Hull / Atom
0.161 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.

1.76 g/cm3

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

Decomposes To
KC2N3 + Cd + C + K2CN2
Band Gap
6.001 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
Fd3m [227]
F 4d 2 3 1d
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.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TePb (mp-19717) <1 0 0> <1 0 0> 170.6
Cu (mp-30) <1 0 0> <1 0 0> 170.6
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K2Zn(CN)4 (mp-6424) 4 0.1023
K2Hg(CN)4 (mp-6051) 4 0.0061
Rb2Hg(CN)4 (mp-619486) 4 0.3229
NaAg(CN)2 (mp-568422) 4 0.3935
NaCNO (mp-546500) 4 0.3237
LiN3 (mp-2659) 2 0.3642
V5O12 (mp-778252) 2 0.5533
V5O12 (mp-776915) 2 0.5511
NaN3 (mp-22003) 2 0.3300
NaN3 (mp-570538) 2 0.3143
YHO2 (mp-768231) 3 0.2998
DyHO2 (mp-755252) 3 0.3002
NaHF2 (mp-27837) 3 0.2969
SrCN2 (mp-12317) 3 0.2743
HoHO2 (mp-755716) 3 0.3028
LiMn3Al2(HO2)6 (mp-762526) 5 0.4033
LiMn3Al2(HO2)6 (mp-690617) 5 0.4318
LiMn3Al2(HO2)6 (mp-762521) 5 0.4226
LiMn3Al2(HO2)6 (mp-762476) 5 0.4210
LiMn3Al2(HO2)6 (mp-763680) 5 0.4087
B (mp-22046) 1 1.2931
S (mp-655141) 1 1.2200
O2 (mp-560602) 1 1.4383
Si (mp-676011) 1 1.5140
S (mp-608100) 1 1.3611
CsAlBP2HO9 (mp-542129) 6 0.6801
CsFeBP2HO9 (mp-761395) 6 0.7017
K3Na3TeP6(HO4)6 (mp-720804) 6 0.6412
RbAlBP2HO9 (mp-542130) 6 0.6819
NaMn6Al3H42(SO19)2 (mp-744751) 6 0.5196
SbPC3S3N3Cl3O (mp-572601) 7 0.7715
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.9471
Ca2AlH8S2Cl(O6F)2 (mp-643446) 7 0.9517
RuH18C6S3N3ClO3 (mp-706304) 7 0.9721
Al2P2H8C2NO8F (mp-708964) 7 0.8150
NaCa3UH16C3SO25F (mp-707264) 8 1.4532
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.2023
FeP2H24C8S4NClO4 (mp-744839) 8 1.3456
CoP2H24C8S4NClO4 (mp-746679) 8 1.2409
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3662
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
Final Energy/Atom
-6.7290 eV
Corrected Energy
-148.0383 eV
-148.0383 eV = -148.0383 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 23994
  • 168524

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)