material

Cu3N

ID:

mp-13480

DOI:

10.17188/1189615

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

Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.002 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
0.795 eV

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

Energy Above Hull / Atom
0.795 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
8.00 g/cm3

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

Decomposes To
Cu + N2
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 304.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 280.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 304.4
AlN (mp-661) <1 0 1> <1 1 0> 223.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 60.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 304.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 147.6
GaAs (mp-2534) <1 0 0> <1 0 0> 158.3
GaAs (mp-2534) <1 1 1> <1 1 0> 275.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 327.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 274.2
AlN (mp-661) <0 0 1> <1 0 0> 158.3
AlN (mp-661) <1 0 0> <1 1 0> 120.5
AlN (mp-661) <1 1 0> <1 1 0> 137.8
AlN (mp-661) <1 1 1> <1 1 0> 206.6
GaN (mp-804) <0 0 1> <1 1 1> 63.3
GaN (mp-804) <1 1 1> <1 1 0> 120.5
SiO2 (mp-6930) <1 0 1> <1 1 1> 105.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 328.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 327.2
GaAs (mp-2534) <1 1 0> <1 1 0> 137.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 158.3
GaN (mp-804) <1 0 0> <1 0 0> 207.0
GaN (mp-804) <1 0 1> <1 0 0> 170.5
GaN (mp-804) <1 1 0> <1 0 0> 267.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 304.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 275.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 60.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 21.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 137.8
KCl (mp-23193) <1 0 0> <1 0 0> 158.3
KCl (mp-23193) <1 1 1> <1 1 1> 274.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 189.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 182.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> 168.7
InAs (mp-20305) <1 0 0> <1 0 0> 158.3
InAs (mp-20305) <1 1 0> <1 1 0> 51.7
InAs (mp-20305) <1 1 1> <1 1 1> 63.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 158.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 137.8
ZnSe (mp-1190) <1 1 1> <1 1 0> 275.5
Te2W (mp-22693) <0 0 1> <1 1 0> 86.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 109.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 158.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 68.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 84.4
TePb (mp-19717) <1 0 0> <1 0 0> 207.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 85.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 109.6
CdS (mp-672) <0 0 1> <1 1 1> 63.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 80 80 0 0 0
80 47 80 0 0 0
80 80 47 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
-18.5 11.7 11.7 0 0 0
11.7 -18.5 11.7 0 0 0
11.7 11.7 -18.5 0 0 0
0 0 0 32.2 0 0
0 0 0 0 32.2 0
0 0 0 0 0 32.2
Shear Modulus GV
12 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
-205 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
-96 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
-5.29
Poisson's Ratio
1.81

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
ZnGe3 (mp-971753) 0.0000 0.272 2
ZrOs3 (mp-1017542) 0.0000 0.290 2
TbPd3 (mp-2747) 0.0000 0.000 2
Ce3Al (mp-2413) 0.0000 0.018 2
TmIn3 (mp-21177) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 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: N Cu_pv
Final Energy/Atom
-4.2674 eV
Corrected Energy
-17.0697 eV
-17.0697 eV = -17.0697 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55222
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) nitride

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)