material

NiPb

ID:

mp-569446

DOI:

10.17188/1275102


Tags: Nickel lead (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
Non-magnetic
Formation Energy / Atom
0.078 eV

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

Energy Above Hull / Atom
0.078 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
11.39 g/cm3

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

Decomposes To
Ni + Pb
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]
GaTe (mp-542812) <1 0 0> <1 0 1> 0.001 314.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 283.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.008 59.8
GaTe (mp-542812) <0 0 1> <1 0 0> 0.009 150.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.014 186.7
Cu (mp-30) <1 0 0> <0 0 1> 0.019 104.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.021 224.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.022 209.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.024 236.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.025 298.8
BN (mp-984) <0 0 1> <0 0 1> 0.027 104.6
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.027 186.7
AlN (mp-661) <0 0 1> <0 0 1> 0.029 59.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.030 224.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 1> 0.040 157.4
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.043 78.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.044 258.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.047 239.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.049 313.8
CdTe (mp-406) <1 0 0> <1 0 1> 0.050 131.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.051 183.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.054 104.6
Te2W (mp-22693) <1 1 0> <1 1 0> 0.055 112.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.055 160.9
Au (mp-81) <1 0 0> <1 0 1> 0.058 52.5
InSb (mp-20012) <1 0 0> <1 0 1> 0.058 131.1
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.059 160.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.060 224.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.062 215.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.070 150.9
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.071 131.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.071 194.2
BN (mp-984) <1 0 0> <1 0 0> 0.073 194.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.075 209.8
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.075 150.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.079 224.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.083 298.8
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.085 321.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.085 43.1
Ni (mp-23) <1 1 1> <0 0 1> 0.087 194.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.090 150.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.091 149.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.092 186.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.093 224.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.093 280.2
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.093 215.6
Mg (mp-153) <1 1 0> <1 0 0> 0.094 86.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.094 194.0
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.094 321.7
CdS (mp-672) <1 0 1> <1 0 0> 0.095 64.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 66 64 0 0 0
66 123 64 0 0 0
64 64 146 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
12.5 -5 -3.3 0 0 0
-5 12.5 -3.3 0 0 0
-3.3 -3.3 9.7 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 34.9
Shear Modulus GV
38 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Pb_d
Final Energy/Atom
-4.6609 eV
Corrected Energy
-18.6436 eV
-18.6436 eV = -18.6436 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108642

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)