material

ZnN

ID:

mp-999469

DOI:

10.17188/1317580


Tags: Zinc nitride (1/1) High pressure experimental phase

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
0.982 eV

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

Energy Above Hull / Atom
1.009 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
6.64 g/cm3

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

Decomposes To
Zn3N2 + 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoS2 (mp-1434) <1 0 1> <1 1 0> -0.163 207.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.148 132.0
CdS (mp-672) <1 1 0> <1 1 0> -0.142 249.0
MoSe2 (mp-1634) <1 1 0> <1 1 0> -0.118 269.7
MgF2 (mp-1249) <1 0 0> <1 1 1> -0.082 101.6
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.054 228.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.046 62.2
GaTe (mp-542812) <0 0 1> <1 1 0> -0.044 228.2
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.031 110.0
CdS (mp-672) <1 0 1> <1 1 0> -0.030 228.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.015 176.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.006 114.1
YVO4 (mp-19133) <1 1 0> <1 1 0> -0.005 259.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.005 93.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 93.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 165.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 66.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 62.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 93.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 66.0
BN (mp-984) <1 0 0> <1 0 0> 0.002 58.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.002 317.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.003 93.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.005 212.7
BN (mp-984) <0 0 1> <1 1 1> 0.007 38.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.008 183.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.008 155.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.009 228.2
C (mp-66) <1 1 1> <1 1 1> 0.010 88.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.011 36.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.012 197.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.014 280.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.016 88.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.016 38.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.016 186.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.017 38.1
CdS (mp-672) <1 0 0> <1 1 0> 0.017 114.1
Ge (mp-32) <1 1 0> <1 1 0> 0.018 93.4
Ge (mp-32) <1 0 0> <1 0 0> 0.020 66.0
GaSe (mp-1943) <0 0 1> <1 1 1> 0.021 12.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.022 290.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.024 124.5
SiC (mp-8062) <1 1 1> <1 1 0> 0.025 166.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.026 154.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.027 41.5
GaSe (mp-1943) <1 0 0> <1 1 0> 0.027 134.9
BN (mp-984) <1 0 1> <1 1 1> 0.028 139.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.028 280.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.029 41.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 138 138 0 0 0
138 216 138 0 0 0
138 138 216 0 0 0
0 0 0 -34 0 0
0 0 0 0 -34 0
0 0 0 0 0 -34
Compliance Tensor Sij (10-12Pa-1)
9.3 -3.6 -3.6 0 0 0
-3.6 9.3 -3.6 0 0 0
-3.6 -3.6 9.3 0 0 0
0 0 0 -29.2 0 0
0 0 0 0 -29.2 0
0 0 0 0 0 -29.2
Shear Modulus GV
-5 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
-139 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
-72 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
-4.82
Poisson's Ratio
0.76

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: Zn N
Final Energy/Atom
-3.6304 eV
Corrected Energy
-7.2608 eV
-7.2608 eV = -7.2608 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 236838
  • 236837
Submitted by
User remarks:
  • Zinc nitride (1/1)
  • High pressure experimental phase

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)