material

KCN

ID:

mp-35035

DOI:

10.17188/1206929

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

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
Non-magnetic
Formation Energy / Atom
-0.352 eV

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

Energy Above Hull / Atom
0.170 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.

Density
1.61 g/cm3

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

Decomposes To
K2CN2 + C
Band Gap
5.287 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

FEFF XANES

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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.003 172.1
GaP (mp-2490) <1 1 0> <0 1 1> 0.003 172.1
InP (mp-20351) <1 1 1> <1 0 1> 0.004 306.8
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.004 279.4
PbSe (mp-2201) <1 1 0> <0 1 1> 0.004 275.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.004 278.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.004 69.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.004 127.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.005 127.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.005 230.1
Ni (mp-23) <1 0 0> <0 0 1> 0.006 185.7
GaSb (mp-1156) <1 1 0> <0 1 1> 0.006 275.3
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.007 172.1
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.007 115.1
LaF3 (mp-905) <1 0 1> <0 1 0> 0.008 279.4
CaCO3 (mp-3953) <1 1 1> <0 1 0> 0.008 152.4
CaCO3 (mp-3953) <1 1 0> <0 1 0> 0.009 152.4
CdSe (mp-2691) <1 1 0> <0 1 1> 0.009 275.3
InP (mp-20351) <1 0 0> <1 1 0> 0.010 317.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.010 213.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.012 274.8
Cu (mp-30) <1 1 1> <0 1 0> 0.013 203.2
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.014 203.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.015 213.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.015 348.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.015 348.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.016 76.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.016 76.2
LiF (mp-1138) <1 0 0> <1 1 0> 0.016 198.6
Si (mp-149) <1 0 0> <0 1 1> 0.016 240.9
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.017 240.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.017 127.0
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.018 275.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.019 274.8
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.019 177.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.019 348.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.020 91.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.020 335.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.020 76.2
PbSe (mp-2201) <1 1 1> <0 1 0> 0.020 203.2
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.021 203.2
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.021 244.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.021 119.2
Mg (mp-153) <1 1 0> <1 0 1> 0.021 115.1
Bi2Te3 (mp-34202) <1 0 0> <0 1 1> 0.022 137.6
GaP (mp-2490) <1 0 0> <0 1 1> 0.023 240.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.023 139.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.023 91.6
SiC (mp-8062) <1 1 0> <0 1 1> 0.024 137.6
GaSb (mp-1156) <1 1 1> <0 1 0> 0.026 203.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 6 17 0 0 0
6 27 4 0 0 0
17 4 25 0 0 0
0 0 0 5 0 0
0 0 0 0 7 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
40.2 -5.4 -25.8 0 0 0
-5.4 38.4 -2.5 0 0 0
-25.8 -2.5 57 0 0 0
0 0 0 215.7 0 0
0 0 0 0 144.6 0
0 0 0 0 0 1258.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
7.25
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na(NO)2 (mp-675301) 0.6588 0.685 3
LiNO3 (mp-696822) 0.6629 1.193 3
NaCN (mp-30053) 0.5085 0.202 3
NaCN (mp-38222) 0.1256 0.299 3
KCN (mp-1077078) 0.7142 0.128 3
SrC2 (mp-1008776) 0.7408 0.169 2
CaC2 (mp-1575) 0.6184 0.022 2
BaC2 (mp-10293) 0.6271 0.085 2
SrC2 (mp-10497) 0.5063 0.020 2
ThC2 (mp-570108) 0.4504 0.323 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C K_sv N
Final Energy/Atom
-6.4462 eV
Corrected Energy
-19.3387 eV
-19.3387 eV = -19.3387 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Ordering of Disordered Crystal

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)