material

ZrN

ID:

mp-13126

DOI:

10.17188/1189400

Warnings: [?]
  1. Volume change > 20.0%

Tags: Zirconium 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
Unknown
Formation Energy / Atom
-1.425 eV

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

Energy Above Hull / Atom
0.444 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
5.64 g/cm3

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

Decomposes To
ZrN
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

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.8
Au (mp-81) <1 1 1> <0 0 1> 0.000 210.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.002 210.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.005 33.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 210.8
C (mp-48) <0 0 1> <0 0 1> 0.010 99.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 33.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.015 188.7
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.016 137.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.016 210.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 33.3
Ag (mp-124) <1 1 1> <0 0 1> 0.025 210.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.038 36.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.042 266.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.042 159.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.050 219.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.054 266.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.063 55.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.066 122.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.074 210.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.077 144.3
Au (mp-81) <1 1 0> <0 0 1> 0.078 221.9
C (mp-66) <1 0 0> <0 0 1> 0.086 88.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.093 254.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.108 69.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 1> 0.112 251.5
GaN (mp-804) <1 0 1> <0 0 1> 0.115 133.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.119 159.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.120 239.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.129 251.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.130 138.5
Ag (mp-124) <1 1 0> <0 0 1> 0.131 221.9
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.137 137.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.145 239.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.146 122.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.148 299.6
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.149 259.9
Cu (mp-30) <1 1 0> <1 0 1> 0.156 91.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.158 210.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.159 11.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.164 77.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.167 173.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.170 299.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.173 114.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.182 139.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.188 299.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.194 179.9
Al (mp-134) <1 0 0> <0 0 1> 0.199 210.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.233 159.9
LaF3 (mp-905) <1 1 0> <1 1 0> 0.234 277.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 204 97 0 0 -0
204 278 97 0 0 0
97 97 449 0 0 0
0 0 0 104 0 0
0 0 0 0 104 0
-0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
7.9 -5.6 -0.5 0 0 0
-5.6 7.9 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 27
Shear Modulus GV
89 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
2.10
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: N Zr_sv
Final Energy/Atom
-9.6758 eV
Corrected Energy
-38.7033 eV
-38.7033 eV = -38.7033 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161885

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)