material

Zr6Al2Ni

ID:

mp-13092

DOI:

10.17188/1189377


Tags: Zirconium aluminium nickel (6/2/1)

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
-0.344 eV

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

Energy Above Hull / Atom
0.017 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
5.96 g/cm3

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

Decomposes To
ZrNi + ZrAlNi + Zr3Al
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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 164.3
Mg (mp-153) <0 0 1> <0 0 1> 0.003 219.0
C (mp-48) <0 0 1> <0 0 1> 0.021 164.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.032 219.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.032 219.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.036 164.3
CdS (mp-672) <1 0 0> <1 1 0> 0.038 231.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.062 186.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.066 347.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.083 293.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.089 231.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.090 133.5
BN (mp-984) <1 0 1> <0 0 1> 0.093 219.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.093 133.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.093 186.9
AlN (mp-661) <0 0 1> <1 1 0> 0.094 323.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.094 213.6
AlN (mp-661) <1 0 0> <1 0 0> 0.105 186.9
SiC (mp-7631) <1 1 1> <1 0 1> 0.119 243.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.124 186.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.132 186.9
SiC (mp-7631) <1 1 0> <1 0 1> 0.139 243.7
AlN (mp-661) <1 0 1> <1 1 0> 0.144 231.3
Mg (mp-153) <1 0 0> <1 1 0> 0.169 231.3
GaN (mp-804) <1 0 1> <1 0 0> 0.175 320.4
BN (mp-984) <0 0 1> <1 0 0> 0.192 213.6
Ni (mp-23) <1 0 0> <1 0 0> 0.193 186.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.200 133.5
GaN (mp-804) <1 1 0> <1 0 0> 0.218 267.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.222 133.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.223 133.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.238 186.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.240 186.9
SiC (mp-11714) <1 0 1> <1 1 1> 0.247 286.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.248 231.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.249 219.0
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.253 231.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.254 320.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.254 231.3
Te2W (mp-22693) <0 1 0> <1 1 1> 0.266 215.0
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.268 215.0
GaN (mp-804) <0 0 1> <1 0 1> 0.269 243.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.271 182.8
Ni (mp-23) <1 1 1> <1 0 0> 0.273 347.1
Ag (mp-124) <1 1 0> <1 0 0> 0.274 240.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.275 267.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.278 240.3
AlN (mp-661) <1 1 1> <1 0 0> 0.280 347.1
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.304 219.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.315 267.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 75 67 0 0 -0
75 178 67 0 0 0
67 67 173 0 0 0
0 0 0 49 -0 0
0 0 0 -0 49 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.4 -1.9 0 0 0
-2.4 7.3 -1.9 0 0 0
-1.9 -1.9 7.3 0 0 0
0 0 0 20.3 0 0
0 0 0 0 20.3 0
0 0 0 0 0 19.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Ni_pv Zr_sv
Final Energy/Atom
-7.5182 eV
Corrected Energy
-67.6639 eV
-67.6639 eV = -67.6639 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160911

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)