material

ZnN

ID:

mp-999473

DOI:

10.17188/1317584


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
0.511 eV

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

Energy Above Hull / Atom
0.539 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
6.58 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
Fm3m [225]
Hall
-F 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]
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.001 278.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.011 225.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.014 148.7
Si (mp-149) <1 0 0> <1 0 0> 0.017 148.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.021 225.4
Ni (mp-23) <1 1 0> <1 1 0> 0.029 52.6
C (mp-66) <1 0 0> <1 0 0> 0.031 167.3
Ge (mp-32) <1 0 0> <1 0 0> 0.034 167.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.035 223.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.036 105.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.039 210.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.040 225.4
BN (mp-984) <1 0 0> <1 1 0> 0.045 289.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.046 210.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.046 148.7
GaN (mp-804) <1 0 0> <1 1 0> 0.046 184.1
C (mp-48) <1 0 0> <1 1 0> 0.046 289.2
Mg (mp-153) <1 0 0> <1 1 0> 0.053 184.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.055 353.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.056 96.6
C (mp-48) <1 1 1> <1 0 0> 0.065 204.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.067 353.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.069 353.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.071 225.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.082 236.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.083 167.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.088 297.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.092 241.7
Al (mp-134) <1 1 0> <1 1 0> 0.095 210.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.096 225.4
Al (mp-134) <1 0 0> <1 0 0> 0.096 148.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.098 78.9
GaN (mp-804) <1 1 0> <1 1 0> 0.100 236.6
Au (mp-81) <1 1 1> <1 0 0> 0.101 334.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.103 225.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.114 157.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.116 225.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.124 167.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.134 93.0
SiC (mp-7631) <1 1 0> <1 1 1> 0.136 161.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.136 316.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.139 210.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.141 278.9
Cu (mp-30) <1 0 0> <1 0 0> 0.149 167.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.150 225.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.153 278.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.155 315.5
TiO2 (mp-390) <1 0 0> <1 1 0> 0.155 184.1
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.156 289.8
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.157 225.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 124 124 0 -0 0
124 245 124 0 0 -0
124 124 245 -0 0 0
0 0 -0 54 0 0
-0 0 0 0 54 0
0 -0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.2 -2.1 -2.1 0 0 0
-2.1 6.2 -2.1 0 0 0
-2.1 -2.1 6.2 0 0 0
0 0 0 18.6 0 0
0 0 0 0 18.6 0
0 0 0 0 0 18.6
Shear Modulus GV
57 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zn N
Final Energy/Atom
-4.1010 eV
Corrected Energy
-8.2019 eV
-8.2019 eV = -8.2019 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • new ICSD batch
  • 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)