material

ZnN

ID:

mp-999469

DOI:

10.17188/1317580


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
0.982 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
N2 + Zn3N2
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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
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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User remarks:
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  • MP user submission

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)