material

CuN3

ID:

mp-27954

DOI:

10.17188/1202106


Tags: High pressure experimental phase Copper(I) azide

Material Details

Final Magnetic Moment
-0.001 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
0.297 eV

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

Energy Above Hull / Atom
0.297 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
3.05 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
1.538 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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) <1 0 0> <1 0 1> 283.6
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 258.6
AlN (mp-661) <1 0 0> <1 1 0> 219.4
AlN (mp-661) <1 0 1> <1 0 0> 310.3
AlN (mp-661) <1 1 0> <1 1 0> 292.6
AlN (mp-661) <1 1 1> <1 0 0> 258.6
GaAs (mp-2534) <1 0 0> <1 1 0> 292.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 79.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 219.4
GaN (mp-804) <1 0 1> <1 0 0> 206.9
GaN (mp-804) <1 1 0> <1 0 0> 310.3
KCl (mp-23193) <1 0 0> <0 0 1> 79.1
KCl (mp-23193) <1 1 0> <1 0 1> 283.6
KCl (mp-23193) <1 1 1> <1 0 1> 283.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 155.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 258.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 219.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 310.3
InAs (mp-20305) <1 0 0> <0 0 1> 79.1
InAs (mp-20305) <1 1 0> <1 1 0> 219.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 292.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 258.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 206.9
CdS (mp-672) <1 0 0> <1 0 1> 283.6
LiF (mp-1138) <1 1 0> <1 1 1> 215.5
Te2W (mp-22693) <0 0 1> <1 1 0> 219.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 219.4
Ag (mp-124) <1 0 0> <0 0 1> 158.2
Ag (mp-124) <1 1 0> <1 1 0> 73.1
GaSe (mp-1943) <0 0 1> <1 1 0> 292.6
GaSe (mp-1943) <1 0 0> <1 0 0> 206.9
GaSe (mp-1943) <1 0 1> <1 0 0> 206.9
BN (mp-984) <0 0 1> <1 1 0> 219.4
BN (mp-984) <1 0 0> <1 0 0> 206.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 94.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 258.6
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 258.6
Al (mp-134) <1 0 0> <1 0 0> 258.6
Al (mp-134) <1 1 0> <1 0 0> 206.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 310.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 258.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 258.6
TeO2 (mp-2125) <0 1 0> <1 1 1> 215.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 73.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 155.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 94.5
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 258.6
MgO (mp-1265) <1 0 0> <1 0 0> 310.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 206.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 155.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 4 4 0 0 0
4 4 3 0 0 0
4 3 4 0 0 0
0 0 0 1 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
8.9 -4.1 -4.1 0 0 0
-4.1 598.9 -467.2 0 0 0
-4.1 -467.2 598.9 0 0 0
0 0 0 953.3 0 0
0 0 0 0 394.3 0
0 0 0 0 0 394.3
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
33.17
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgC2N3 (mp-567459) 0.7252 0.217 3
CuN3 (mp-504768) 0.1061 0.299 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: N Cu_pv
Final Energy/Atom
-6.6926 eV
Corrected Energy
-107.0815 eV
-107.0815 eV = -107.0815 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) azide

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)