material

Zr2AlN

ID:

mp-4678

DOI:

10.17188/1208334


Tags: Zirconium aluminium nitride (2/1/1)

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
-1.171 eV

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

Energy Above Hull / Atom
0.023 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
5.58 g/cm3

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

Decomposes To
ZrAl2 + Zr3AlN + 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
Ag (mp-124) <1 1 1> <0 0 1> 0.001 119.8
C (mp-48) <0 0 1> <0 0 1> 0.001 36.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.003 119.8
AlN (mp-661) <0 0 1> <0 0 1> 0.012 110.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.017 322.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.018 212.0
Au (mp-81) <1 1 1> <0 0 1> 0.033 119.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.033 188.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.037 175.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.053 230.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.060 285.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.065 258.1
Ni (mp-23) <1 1 1> <0 0 1> 0.069 64.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.072 230.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.075 92.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.077 230.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.095 138.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.099 322.6
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.110 141.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.110 156.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.117 239.8
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.139 141.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.158 285.7
C (mp-48) <1 1 1> <0 0 1> 0.159 341.0
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.160 143.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.168 175.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.180 230.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.181 322.6
Ge (mp-32) <1 1 1> <0 0 1> 0.188 175.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.193 64.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.199 184.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.214 331.8
NaCl (mp-22862) <1 0 0> <1 1 0> 0.215 163.0
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.238 141.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.243 9.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.246 193.5
GaN (mp-804) <1 1 0> <0 0 1> 0.246 147.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.247 184.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.247 258.1
Ni (mp-23) <1 1 0> <0 0 1> 0.253 138.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.266 258.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.273 193.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.276 322.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.282 27.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.298 258.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.304 147.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.310 221.2
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.310 141.2
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.310 141.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.311 329.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 78 88 0 0 0
78 264 88 0 0 0
88 88 240 0 0 0
0 0 0 104 0 0
0 0 0 0 104 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.9 -1.3 0 0 0
-0.9 4.5 -1.3 0 0 0
-1.3 -1.3 5.1 0 0 0
0 0 0 9.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 10.7
Shear Modulus GV
94 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Al Zr_sv
Final Energy/Atom
-8.3707 eV
Corrected Energy
-66.9658 eV
-66.9658 eV = -66.9658 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157763
  • 157764

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)