material

ZnNi

ID:

mp-1486

DOI:

10.17188/1190940


Tags: Nickel zinc (1/1) Nickel zinc (1/1) - HT

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
-0.223 eV

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

Energy Above Hull / Atom
0.027 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
8.55 g/cm3

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

Decomposes To
ZnNi
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
Pm3m [221]
Hall
-P 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]
MgF2 (mp-1249) <1 1 1> <1 0 0> -0.128 150.2
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.105 58.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.074 166.9
Ag (mp-124) <1 1 1> <1 0 0> -0.062 150.2
PbS (mp-21276) <1 1 1> <1 0 0> -0.060 125.2
GaN (mp-804) <0 0 1> <1 0 0> -0.060 125.2
AlN (mp-661) <1 1 1> <1 0 0> -0.059 200.3
Au (mp-81) <1 1 1> <1 0 0> -0.056 150.2
Te2Mo (mp-602) <1 1 1> <1 0 0> -0.054 283.8
ZnO (mp-2133) <1 0 0> <1 0 0> -0.030 175.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.025 133.6
C (mp-48) <1 0 1> <1 0 0> -0.016 100.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> -0.001 267.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 66.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 94.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 16.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 23.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.004 101.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.004 175.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.005 70.8
Mg (mp-153) <1 1 1> <1 0 0> 0.005 242.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.006 150.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.006 233.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.008 94.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 57.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.010 94.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 57.8
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.013 267.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.015 83.5
Ge (mp-32) <1 0 0> <1 0 0> 0.015 33.4
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.017 259.7
Ge (mp-32) <1 1 0> <1 1 0> 0.018 47.2
Ge (mp-32) <1 1 1> <1 1 1> 0.019 57.8
Mg (mp-153) <1 1 0> <1 0 0> 0.020 200.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.022 129.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.032 47.2
GaN (mp-804) <1 0 0> <1 1 0> 0.037 200.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.037 108.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.039 175.3
BN (mp-984) <1 1 1> <1 1 0> 0.039 236.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.043 150.2
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.044 70.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.050 292.1
C (mp-66) <1 1 1> <1 0 0> 0.050 175.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.050 33.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.051 133.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.053 259.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.057 133.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.057 129.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.061 47.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 154 154 0 0 0
154 131 154 0 0 0
154 154 131 0 0 0
0 0 0 106 0 0
0 0 0 0 106 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
-28.6 15.4 15.4 0 0 0
15.4 -28.6 15.4 0 0 0
15.4 15.4 -28.6 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 9.4
Shear Modulus GV
59 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
-34 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
-13.74
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Zn
Final Energy/Atom
-3.7474 eV
Corrected Energy
-7.4947 eV
-7.4947 eV = -7.4947 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105470
  • 647135

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)