material

ZnN
ID:

mp-999485
DOI:

10.17188/1317587

Tags: Zinc nitride (1/1)

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
NM
Formation Energy / Atom
0.437 eV

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

Energy Above Hull / Atom
0.463 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
5.45 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 327.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 327.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.008 327.7
Ag (mp-124) <1 1 0> <1 1 0> 0.010 268.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.020 327.7
Cu (mp-30) <1 0 0> <1 0 0> 0.023 105.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.023 189.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.023 105.3
AlN (mp-661) <0 0 1> <1 1 1> 0.024 109.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.029 189.6
C (mp-66) <1 1 0> <1 1 0> 0.031 327.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.032 105.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.035 327.7
BN (mp-984) <1 1 1> <1 0 0> 0.035 273.9
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.036 126.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.036 328.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.038 189.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.040 146.0
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.042 238.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.048 126.4
Au (mp-81) <1 1 0> <1 1 0> 0.048 268.2
Cu (mp-30) <1 1 1> <1 0 0> 0.049 316.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.051 327.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.054 119.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.054 105.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 84.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 327.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.063 268.2
C (mp-48) <1 0 0> <1 0 0> 0.068 231.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.068 255.4
BN (mp-984) <0 0 1> <1 1 1> 0.070 146.0
C (mp-48) <0 0 1> <1 1 1> 0.071 36.5
C (mp-48) <1 0 1> <1 0 0> 0.072 316.0
CdS (mp-672) <1 1 1> <1 1 0> 0.079 208.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.081 182.5
KCl (mp-23193) <1 1 1> <1 0 0> 0.086 210.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.087 178.8
AlN (mp-661) <1 0 0> <1 1 0> 0.088 268.2
Ge (mp-32) <1 0 0> <1 0 0> 0.111 168.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.114 119.2
WS2 (mp-224) <1 0 0> <1 1 1> 0.116 182.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.116 273.9
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.117 126.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.122 89.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.125 358.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.125 109.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.127 126.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.131 316.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.134 109.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.137 327.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
141 128 128 0 0 0
128 141 128 0 0 0
128 128 141 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
51 -24.2 -24.2 0 0 0
-24.2 51 -24.2 0 0 0
-24.2 -24.2 51 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 21.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
6.14
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.129 3
Zn3CrSe4 (mp-1095028) 0.0124 0.122 3
Zn3CrTe4 (mp-1087545) 0.0105 0.114 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.037 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.037 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.037 4
TcB (mp-1002184) 0.0000 1.106 2
RhC (mp-1009696) 0.0000 0.560 2
IrC (mp-1001789) 0.0000 0.531 2
PtC (mp-1018164) 0.0000 0.910 2
ScSn (mp-1009747) 0.0000 1.037 2
O2 (mp-1057818) 0.0000 1.881 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 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
-4.1808 eV
Corrected Energy
-8.7225 eV
Uncorrected energy = -8.3615 eV Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV Corrected energy = -8.7225 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 236798
  • 236797
Submitted by
User remarks:
  • Zinc nitride (1/1)

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)