material

PdPbF4

ID:

mp-20805

DOI:

10.17188/1196011


Tags: Lead palladium 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
NM
Formation Energy / Atom
-2.110 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
6.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.955 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/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 108992 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.002 278.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 215.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 251.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.007 143.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.008 35.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.012 298.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.014 322.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.021 196.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.029 224.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.032 71.7
C (mp-48) <0 0 1> <0 0 1> 0.035 251.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.036 35.9
C (mp-66) <1 0 0> <0 0 1> 0.038 322.8
InP (mp-20351) <1 0 0> <0 0 1> 0.040 35.9
GaN (mp-804) <1 1 0> <1 0 0> 0.043 262.3
BN (mp-984) <0 0 1> <1 0 1> 0.043 299.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.049 278.2
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.051 251.1
InP (mp-20351) <1 1 0> <1 0 1> 0.053 149.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.054 215.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.054 287.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.056 262.3
Cu (mp-30) <1 0 0> <0 0 1> 0.056 322.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.059 287.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.063 322.8
GaTe (mp-542812) <1 0 1> <1 0 1> 0.065 299.0
Au (mp-81) <1 1 0> <1 0 1> 0.069 74.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.078 71.7
Ag (mp-124) <1 1 1> <0 0 1> 0.081 179.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.082 358.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.082 358.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.084 358.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.084 322.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.086 196.7
AlN (mp-661) <1 0 1> <1 1 1> 0.086 198.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.088 262.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.088 287.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.092 327.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.097 287.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.101 179.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.104 215.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.104 196.7
Au (mp-81) <1 1 1> <0 0 1> 0.105 179.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.110 149.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.111 185.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.118 278.2
Ag (mp-124) <1 1 0> <1 0 1> 0.119 74.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.120 131.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.120 179.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.122 287.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 57 54 0 0 0
57 77 54 0 0 0
54 54 102 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
31.3 -18.5 -6.7 0 0 0
-18.5 31.3 -6.7 0 0 0
-6.7 -6.7 16.8 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 39.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.70 0.00 -0.00
0.00 3.70 0.00
-0.00 0.00 4.08
Dielectric Tensor εij (total)
17.28 0.00 -0.00
0.00 17.28 0.00
-0.00 0.00 9.58
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.82
Polycrystalline dielectric constant εpoly
(total)
14.71
Refractive Index n
1.96
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaAuF4 (mp-7388) 0.0744 0.000 3
LiCuF4 (mp-753541) 0.1439 0.044 3
AgAuF4 (mp-16060) 0.1004 0.000 3
SrCuF4 (mp-12265) 0.1058 0.000 3
SrPdF4 (mp-12622) 0.0827 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pd Pb_d F
Final Energy/Atom
-4.5386 eV
Corrected Energy
-58.1591 eV
Uncorrected energy = -54.4631 eV Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV Corrected energy = -58.1591 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 108992
Submitted by
User remarks:
  • Lead palladium fluoride

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)