material

Cu3N
ID:

mp-1933
DOI:

10.17188/1194250

Tags: Copper nitride (3/1) - LP High pressure experimental phase Copper nitride (3/1)

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
NM
Formation Energy / Atom
0.187 eV

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

Energy Above Hull / Atom
0.187 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
6.12 g/cm3

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

Decomposes To
N2 + Cu
Band Gap
0.982 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

Electronic Structure

Topological data for ICSD ID 25675 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 164.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 218.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.004 123.5
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.005 75.6
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.005 126.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.006 164.6
Al (mp-134) <1 1 0> <1 1 0> 0.007 185.2
Al (mp-134) <1 0 0> <1 0 0> 0.008 131.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.008 203.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.010 72.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.013 14.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.016 164.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.020 25.2
C (mp-48) <0 0 1> <1 1 1> 0.022 100.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.023 75.6
CdTe (mp-406) <1 1 0> <1 1 0> 0.024 61.7
C (mp-48) <1 0 1> <1 0 0> 0.026 218.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.028 185.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.032 185.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.032 131.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.033 75.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.034 61.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.036 131.0
SiC (mp-7631) <1 1 1> <1 0 0> 0.040 247.4
AlN (mp-661) <0 0 1> <1 1 1> 0.042 25.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.054 185.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.056 72.8
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.061 288.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.062 131.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.062 185.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.065 164.6
GaN (mp-804) <0 0 1> <1 0 0> 0.065 160.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.066 261.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.068 82.3
Cu (mp-30) <1 1 0> <1 1 0> 0.068 164.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.069 164.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.069 100.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.071 131.0
C (mp-48) <1 1 1> <1 0 0> 0.072 334.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.072 302.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.073 82.3
Cu (mp-30) <1 0 0> <1 0 0> 0.078 116.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.080 267.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.081 75.6
C (mp-66) <1 1 0> <1 1 0> 0.082 164.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.083 185.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.085 25.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.085 61.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.085 164.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
240 54 54 0 0 0
54 240 54 0 0 0
54 54 240 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.8 -0.8 0 0 0
-0.8 4.5 -0.8 0 0 0
-0.8 -0.8 4.5 0 0 0
0 0 0 52.1 0 0
0 0 0 0 52.1 0
0 0 0 0 0 52.1
Shear Modulus GV
49 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
3.68
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrZnF6 (mp-1025509) 0.0059 0.000 3
ZrFeF6 (mp-608332) 0.0056 0.147 3
ZrCoF6 (mp-555491) 0.0027 0.116 3
ZrTiF6 (mp-16548) 0.0205 0.019 3
ZrFeF6 (mp-554971) 0.0056 0.147 3
CoAg3(CN)6 (mp-6573) 0.6771 0.236 4
CdPd(CN)6 (mp-606650) 0.6133 0.368 4
FeAg3(CN)6 (mp-568663) 0.7024 0.307 4
TaF3 (mp-8338) 0.0000 0.445 2
MoF3 (mp-554201) 0.0000 0.015 2
SnI3 (mp-1067833) 0.0000 0.164 2
Na3N (mp-2639) 0.0000 0.267 2
NbF3 (mp-1795) 0.0000 0.167 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: Cu_pv N
Final Energy/Atom
-4.8760 eV
Corrected Energy
-19.5039 eV
-19.5039 eV = -19.5039 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 167837
  • 245993
  • 40057
  • 245995
  • 245994
  • 180235
  • 246928
  • 25675
  • 167838
  • 167835
  • 40056
  • 53313
  • 167836
  • 245996
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper nitride (3/1)

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)