material

NiPbF6

ID:

mp-559408

DOI:

10.17188/1270848


Tags: Nickel hexafluoroplumbate

Material Details

Final Magnetic Moment
1.966 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
-2.230 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
5.53 g/cm3

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

Decomposes To
Stable
Band Gap
2.227 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 167.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 167.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 286.9
Mg (mp-153) <1 0 0> <1 0 0> 0.000 150.3
C (mp-66) <1 1 1> <0 0 1> 0.001 286.9
Mg (mp-153) <0 0 1> <0 0 1> 0.001 167.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.001 300.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.003 167.3
C (mp-48) <1 1 1> <1 0 1> 0.005 236.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 286.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.006 300.7
BN (mp-984) <0 0 1> <0 0 1> 0.008 71.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.011 286.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.012 191.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.013 23.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.014 71.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.014 286.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.014 143.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.018 150.3
AlN (mp-661) <1 1 1> <1 0 1> 0.019 315.5
CdS (mp-672) <0 0 1> <0 0 1> 0.021 286.9
AlN (mp-661) <0 0 1> <0 0 1> 0.021 215.2
Mg (mp-153) <1 1 0> <0 0 1> 0.021 143.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.022 95.6
GaN (mp-804) <0 0 1> <0 0 1> 0.027 167.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.028 23.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.029 225.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.032 47.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.032 334.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.034 310.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.034 95.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.035 167.3
GaN (mp-804) <1 0 0> <1 0 0> 0.038 150.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.038 119.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.038 310.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.039 143.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.042 191.2
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.051 264.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.053 167.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.055 310.8
Ag (mp-124) <1 1 1> <0 0 1> 0.056 215.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.059 310.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.061 215.2
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.062 78.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.066 167.3
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.066 310.8
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.069 132.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.071 75.2
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.071 130.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.071 358.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 -5 24 -18 3 0
-5 47 24 18 -3 0
24 24 71 0 0 0
-18 18 0 38 0 -3
3 -3 0 0 38 -18
0 0 0 -3 -18 26
Compliance Tensor Sij (10-12Pa-1)
33.8 4.8 -12.9 13.6 -2 0
4.8 33.8 -12.9 -13.6 2 0
-12.9 -12.9 22.8 0 0 0
13.6 -13.6 0 39.4 0 3.9
-2 2 0 0 39.4 27.3
0 0 0 3.9 27.3 57.8
Shear Modulus GV
29 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
3.48
Poisson's Ratio
0.14

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.85 0.01 0.04
0.01 2.84 0.02
0.04 0.02 2.89
Dielectric Tensor εij (total)
6.08 0.13 0.35
0.13 5.98 0.24
0.35 0.24 6.56
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.86
Polycrystalline dielectric constant εpoly
(total)
6.21
Refractive Index n
1.69
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: F Ni_pv Pb_d
Final Energy/Atom
-4.2091 eV
Corrected Energy
-35.8370 eV
-35.8370 eV = -33.6730 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15108

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)