material

PbF2

ID:

mp-315

DOI:

10.17188/1205710


Tags: Lead fluoride - HT, beta Lead difluoride - 2% Yb, 2% Na doped Lead difluoride - 2% Yb, 4% Na doped Lead difluoride - beta Lead fluoride - HT Lead difluoride - 2% Yb doped Lead difluoride - cubic Lead fluoride - beta, HT Lead fluoride - beta

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
-2.706 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
7.55 g/cm3

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

Decomposes To
Stable
Band Gap
4.395 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
Fm3m [225]
Hall
-F 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 143.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.002 62.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.002 50.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 36.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 215.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.004 152.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.018 251.8
GaN (mp-804) <0 0 1> <1 1 1> 0.019 62.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 71.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 305.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 50.9
C (mp-48) <0 0 1> <1 0 0> 0.024 251.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.024 36.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.035 323.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.037 62.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.038 62.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.042 215.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.045 287.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.049 287.7
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.051 251.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.051 323.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.052 251.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.065 101.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.066 71.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.072 251.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.077 287.7
InP (mp-20351) <1 1 1> <1 1 1> 0.078 62.3
InP (mp-20351) <1 1 0> <1 1 0> 0.078 50.9
InP (mp-20351) <1 0 0> <1 0 0> 0.079 36.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.080 311.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.091 179.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.096 287.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.103 287.7
CdS (mp-672) <0 0 1> <1 1 1> 0.111 62.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.113 287.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.116 249.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.116 203.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.118 143.9
Ni (mp-23) <1 0 0> <1 1 0> 0.125 254.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.126 186.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.126 152.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.129 186.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.134 287.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.135 359.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.135 359.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.136 359.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.145 323.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.150 323.7
AlN (mp-661) <1 0 1> <1 1 0> 0.158 254.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.172 179.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 53 53 0 0 0
53 103 53 0 0 0
53 53 103 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
15.1 -5.2 -5.2 0 0 0
-5.2 15.1 -5.2 0 0 0
-5.2 -5.2 15.1 0 0 0
0 0 0 47.8 0 0
0 0 0 0 47.8 0
0 0 0 0 0 47.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: F Pb_d
Final Energy/Atom
-4.8862 eV
Corrected Energy
-14.6587 eV
-14.6587 eV = -14.6587 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53984
  • 76420
  • 180953
  • 24523
  • 60013
  • 60014
  • 86738
  • 60372
  • 20597
  • 180950
  • 180951
  • 180952
  • 201113
  • 201114
  • 201115
  • 181557

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)