material

CuCN

ID:

mp-35308

DOI:

10.17188/1206978


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
0.238 eV

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

Energy Above Hull / Atom
0.238 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
2.82 g/cm3

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

Decomposes To
Cu + N2 + C
Band Gap
2.520 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 230.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 32.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 230.2
C (mp-48) <0 0 1> <0 0 1> 0.000 131.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 295.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 230.2
Cu (mp-30) <1 1 1> <0 0 1> 0.000 295.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.000 164.4
AlN (mp-661) <0 0 1> <0 0 1> 0.000 230.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 230.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.001 296.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 230.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 230.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 32.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 32.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 230.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.001 32.9
Al (mp-134) <1 1 0> <1 1 1> 0.002 183.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.002 230.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.002 197.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.003 164.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.003 309.9
CdS (mp-672) <0 0 1> <0 0 1> 0.003 295.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.003 154.1
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.004 205.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.005 164.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.005 164.4
C (mp-66) <1 0 0> <0 0 1> 0.006 263.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.006 263.0
GaN (mp-804) <1 0 1> <0 0 1> 0.006 131.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.006 296.5
CdS (mp-672) <1 0 0> <1 1 0> 0.006 256.8
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.007 205.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.007 164.4
ZnO (mp-2133) <0 0 1> <1 0 1> 0.007 132.8
Cu (mp-30) <1 0 0> <1 0 1> 0.007 221.4
AlN (mp-661) <1 1 0> <0 0 1> 0.007 164.4
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.007 266.9
Au (mp-81) <1 0 0> <0 0 1> 0.007 263.0
Mg (mp-153) <1 1 0> <0 0 1> 0.008 230.2
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.008 183.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.008 265.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.008 131.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.008 230.2
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.008 295.9
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.008 309.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.008 164.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.008 295.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.008 164.4
Ag (mp-124) <1 0 0> <0 0 1> 0.009 263.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 2 3 -0 0 -0
2 3 3 0 -0 -0
3 3 458 0 0 -0
-0 0 0 -0 0 -0
0 -0 0 0 -0 -0
-0 -0 -0 -0 -0 1
Compliance Tensor Sij (10-12Pa-1)
174.1 40.7 -1.4 -1543.9 0 0
40.7 174.1 -1.4 1543.9 0 0
-1.4 -1.4 2.2 0 0 0
-1543.9 1543.9 0 -10137.8 0 0
0 0 0 0 -10137.8 -3087.8
0 0 0 0 -3087.8 266.7
Shear Modulus GV
31 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
-582.58
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgN (mvc-15664) 0.6782 1.906 2
OsN2 (mp-973935) 0.4443 0.049 2
HBr (mp-634105) 0.6433 0.297 2
BeC2 (mp-1001023) 0.4340 0.966 2
HCl (mp-634101) 0.6561 0.319 2
CIN (mp-30068) 0.4120 0.460 3
AuCN (mp-29196) 0.1332 0.250 3
LiNiO2 (mp-632864) 0.4173 0.899 3
AgCN (mp-9519) 0.0871 0.341 3
HCN (mp-644272) 0.4381 0.383 3
Bi (mp-568714) 0.5514 1.090 1
H2 (mp-754417) 0.4677 0.000 1
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 Cu_pv N
Final Energy/Atom
-6.8535 eV
Corrected Energy
-20.5605 eV
-20.5605 eV = -20.5605 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)