material

Zr2Ni

ID:

mp-328

DOI:

10.17188/1206385


Tags: Nickel zirconium (1/2) Zirconium nickel (2/1) Zirconium nickel deuteride (2/1/4.8)

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
-0.323 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
7.22 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.000 212.1
Al (mp-134) <1 0 0> <0 0 1> 0.000 212.1
Cu (mp-30) <1 0 0> <0 0 1> 0.004 169.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.004 48.2
Mg (mp-153) <1 1 0> <1 1 0> 0.008 144.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.014 136.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.014 212.1
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.017 192.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.018 306.6
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.025 108.8
BN (mp-984) <1 0 0> <1 1 1> 0.032 192.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.034 306.6
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.038 256.8
CdS (mp-672) <0 0 1> <1 0 0> 0.041 306.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.046 306.6
InP (mp-20351) <1 1 1> <1 0 0> 0.046 306.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.046 144.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.047 192.6
Mg (mp-153) <0 0 1> <1 1 1> 0.051 192.6
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.053 144.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.053 272.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.057 340.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.060 212.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.066 170.3
GaTe (mp-542812) <1 0 0> <1 0 1> 0.066 272.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.066 136.3
Au (mp-81) <1 1 1> <1 0 1> 0.071 272.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.076 170.3
GaN (mp-804) <1 1 0> <1 1 0> 0.077 144.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.079 306.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.086 192.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.087 192.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.092 296.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.100 127.3
Ag (mp-124) <1 1 1> <1 0 1> 0.108 272.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.109 238.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.111 272.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.112 192.7
GaSe (mp-1943) <1 0 0> <1 0 1> 0.120 272.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.122 212.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.122 306.6
GaN (mp-804) <1 0 0> <1 0 0> 0.124 34.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.125 212.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.128 136.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.131 306.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.132 306.6
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.134 128.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.141 272.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.151 339.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.155 238.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 92 92 0 0 0
92 166 126 0 0 0
92 126 166 0 0 0
0 0 0 11 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
10.3 -3.2 -3.2 0 0 0
-3.2 15.2 -9.8 0 0 0
-3.2 -9.8 15.2 0 0 0
0 0 0 91.4 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Shear Modulus GV
24 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Zr_sv
Final Energy/Atom
-7.9478 eV
Corrected Energy
-47.6866 eV
-47.6866 eV = -47.6866 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160912
  • 152651
  • 102805
  • 656070
  • 105479

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)