material

ZnN

ID:

mp-971911

DOI:

10.17188/1313666


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
0.446 eV

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

Energy Above Hull / Atom
0.473 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
5.43 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 107.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 53.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.003 120.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 224.7
GaN (mp-804) <0 0 1> <0 0 1> 0.004 9.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 87.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 170.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.010 156.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.012 52.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.013 313.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.015 134.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.015 150.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.017 174.0
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.018 157.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.019 170.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.020 278.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.022 143.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.025 161.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.025 206.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.027 215.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.028 62.9
CdS (mp-672) <1 1 1> <0 0 1> 0.028 314.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.029 107.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.030 271.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.032 179.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.033 188.7
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.036 157.2
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.037 150.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.042 87.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.047 139.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.048 116.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.049 314.5
CdS (mp-672) <1 1 0> <1 1 1> 0.050 251.6
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.053 150.7
Ge (mp-32) <1 1 1> <0 0 1> 0.054 170.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.058 116.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.061 53.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.068 139.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.074 139.2
Ag (mp-124) <1 0 0> <0 0 1> 0.076 242.6
BN (mp-984) <1 1 1> <1 0 1> 0.083 235.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.085 261.0
PbS (mp-21276) <1 0 0> <1 0 1> 0.087 215.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.089 261.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.090 87.0
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.090 52.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.093 170.7
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.095 251.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.097 261.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 103 115 0 0 0
103 146 115 0 0 0
115 115 209 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
15.8 -7.6 -4.5 0 0 0
-7.6 15.8 -4.5 0 0 0
-4.5 -4.5 9.8 0 0 0
0 0 0 37.9 0 0
0 0 0 0 37.9 0
0 0 0 0 0 46.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Zn N
Final Energy/Atom
-4.1663 eV
Corrected Energy
-16.6651 eV
-16.6651 eV = -16.6651 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)