material

ZrN

ID:

mp-1352

DOI:

10.17188/1189641


Tags: Zirconium(III) nitride Zirconium nitride (1/1) Zirconium nitride - B1 Zirconium nitride (1/1) - rocksalt type Zirconium nitride (1/1) - thin film

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
-1.870 eV

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

Energy Above Hull / Atom
0.000 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
7.10 g/cm3

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

Decomposes To
Stable
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]
C (mp-48) <0 0 1> <1 1 1> 0.001 36.9
BN (mp-984) <0 0 1> <1 1 1> 0.001 147.7
Au (mp-81) <1 1 0> <1 1 0> 0.008 271.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 191.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.024 191.9
AlN (mp-661) <0 0 1> <1 1 1> 0.032 110.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.033 258.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.033 106.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.033 241.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 191.9
Ag (mp-124) <1 1 0> <1 1 0> 0.068 271.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.072 191.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.074 331.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.086 184.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.109 331.7
Ni (mp-23) <1 1 1> <1 1 1> 0.110 147.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.114 127.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.124 331.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.126 331.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.126 331.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.126 191.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.137 60.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.147 42.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.161 241.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.170 241.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.173 170.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.177 331.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.186 90.5
C (mp-48) <1 0 1> <1 0 0> 0.198 319.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.221 234.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.237 36.9
Ag (mp-124) <1 0 0> <1 0 0> 0.263 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.265 21.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.280 331.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.280 110.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.287 90.5
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.299 258.5
CdS (mp-672) <1 1 1> <1 1 0> 0.339 211.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.357 149.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.362 271.4
SiC (mp-7631) <1 1 1> <1 1 0> 0.371 241.2
AlN (mp-661) <1 1 0> <1 1 0> 0.376 241.2
Cu (mp-30) <1 0 0> <1 0 0> 0.417 106.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.418 191.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.421 90.5
C (mp-66) <1 1 0> <1 1 0> 0.421 331.7
C (mp-48) <1 0 0> <1 0 0> 0.427 234.5
Al (mp-134) <1 1 1> <1 1 1> 0.441 110.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.448 147.7
Al (mp-134) <1 1 0> <1 1 0> 0.452 90.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
512 114 114 0 0 0
114 512 114 0 0 0
114 114 512 0 0 0
0 0 0 114 0 0
0 0 0 0 114 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.4 -0.4 0 0 0
-0.4 2.1 -0.4 0 0 0
-0.4 -0.4 2.1 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
148 GPa
Bulk Modulus KV
247 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
247 GPa
Shear Modulus GVRH
142 GPa
Bulk Modulus KVRH
247 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Zr_sv
Final Energy/Atom
-10.1202 eV
Corrected Energy
-20.2405 eV
-20.2405 eV = -20.2405 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181143
  • 644881
  • 644882
  • 644884
  • 644885
  • 644886
  • 644887
  • 644888
  • 644889
  • 644890
  • 644891
  • 658332
  • 644893
  • 644894
  • 644895
  • 644896
  • 644897
  • 644898
  • 644892
  • 167851
  • 180850
  • 180848
  • 26950
  • 41934
  • 44506
  • 169453
  • 180847
  • 658394
  • 180849
  • 76530

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)