material

Zn3N2

ID:

mp-754553

DOI:

10.17188/1289472


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
-0.022 eV

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

Energy Above Hull / Atom
0.011 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
6.17 g/cm3

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

Decomposes To
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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
  • 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]
Au (mp-81) <1 1 1> <0 0 1> 0.000 60.3
Au (mp-81) <1 1 0> <1 0 1> 0.002 73.7
AlN (mp-661) <0 0 1> <0 0 1> 0.003 160.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.003 140.6
Ag (mp-124) <1 1 0> <1 0 1> 0.008 73.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.012 120.5
GaTe (mp-542812) <1 0 1> <1 0 1> 0.014 294.8
CdS (mp-672) <1 0 0> <0 0 1> 0.014 200.9
Ag (mp-124) <1 1 1> <0 0 1> 0.017 60.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.022 261.2
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.023 204.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 140.6
PbSe (mp-2201) <1 1 0> <1 0 1> 0.037 221.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.040 140.6
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.052 204.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.054 221.1
SiC (mp-11714) <1 1 0> <0 1 1> 0.058 273.6
TiO2 (mp-390) <0 0 1> <0 1 0> 0.063 204.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.063 221.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.069 120.5
AlN (mp-661) <1 0 0> <0 0 1> 0.069 221.0
BN (mp-984) <0 0 1> <0 0 1> 0.073 140.6
C (mp-66) <1 1 0> <0 0 1> 0.074 180.8
InP (mp-20351) <1 1 0> <0 0 1> 0.075 100.5
AlN (mp-661) <1 1 1> <0 0 1> 0.086 200.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.087 361.6
CdSe (mp-2691) <1 1 0> <1 0 1> 0.089 221.1
InP (mp-20351) <1 0 0> <1 0 0> 0.091 70.9
Al (mp-134) <1 0 0> <0 0 1> 0.096 180.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.104 281.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.116 168.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.119 221.1
C (mp-66) <1 0 0> <0 0 1> 0.123 241.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.124 301.4
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.132 273.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.143 180.8
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.149 286.5
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.149 140.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.150 283.7
Al (mp-134) <1 1 1> <0 0 1> 0.158 361.6
TeO2 (mp-2125) <0 1 1> <0 1 1> 0.167 228.0
Ag (mp-124) <1 0 0> <0 0 1> 0.168 140.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.171 160.7
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.171 286.5
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.172 182.4
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.173 286.5
C (mp-48) <0 0 1> <0 0 1> 0.182 160.7
AlN (mp-661) <1 1 0> <1 0 1> 0.183 294.8
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.189 286.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.189 70.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
219 75 121 0 0 0
75 213 75 0 0 0
121 75 220 0 0 0
0 0 0 54 0 0
0 0 0 0 52 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.2 -3.4 0 0 0
-1.2 5.6 -1.2 0 0 0
-3.4 -1.2 6.8 0 0 0
0 0 0 18.4 0 0
0 0 0 0 19.1 0
0 0 0 0 0 18.4
Shear Modulus GV
58 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Zn N
Final Energy/Atom
-3.9664 eV
Corrected Energy
-79.3273 eV
-79.3273 eV = -79.3273 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)