material

PbF4

ID:

mp-341

DOI:

10.17188/1206715


Tags: Lead(IV) fluoride

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
-2.221 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
5.81 g/cm3

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

Decomposes To
Stable
Band Gap
1.902 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/mmm [139]
Hall
-I 4 2
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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 38.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 38.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.004 172.0
CdS (mp-672) <0 0 1> <1 0 0> 0.004 185.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.005 248.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.006 248.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.007 19.1
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.007 95.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.007 167.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.008 125.0
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.010 208.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.013 152.9
CdS (mp-672) <1 0 0> <1 1 0> 0.013 314.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.016 248.5
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.016 291.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.020 296.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.020 111.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.021 172.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.023 185.2
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.026 111.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.026 55.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.029 148.2
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.029 167.3
CdS (mp-672) <1 1 1> <1 0 1> 0.030 208.4
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.030 125.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.030 209.5
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.035 291.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.037 278.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.037 152.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.038 133.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.038 157.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 133.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.043 248.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.044 248.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.049 38.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.050 209.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.053 152.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.058 324.9
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.066 125.0
GaN (mp-804) <1 1 0> <1 1 0> 0.068 314.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.069 278.8
Mg (mp-153) <1 1 1> <0 0 1> 0.069 152.9
Cu (mp-30) <1 0 0> <0 0 1> 0.069 172.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.069 185.2
Ag (mp-124) <1 1 0> <1 1 1> 0.070 223.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.072 38.2
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.074 148.2
BN (mp-984) <1 1 0> <0 0 1> 0.075 133.8
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.076 208.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.081 148.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 4 0 0 0 0
4 199 0 0 0 0
0 0 16 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
5 -0.1 0 0 0 0
-0.1 5 0 0 0 0
0 0 60.8 0 0 0
0 0 0 116.6 0 0
0 0 0 0 116.6 0
0 0 0 0 0 89
Shear Modulus GV
33 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
11.08
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: F Pb_d
Final Energy/Atom
-4.0971 eV
Corrected Energy
-20.4856 eV
-20.4856 eV = -20.4856 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16795
  • 78895

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)