material

PdF2

ID:

mp-1058

DOI:

10.17188/1187209


Tags: Palladium fluoride

Material Details

Final Magnetic Moment
0.344 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
-1.393 eV

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

Energy Above Hull / Atom
0.024 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
5.62 g/cm3

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

Decomposes To
PdF3 + Pd
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
P42/mnm [136]
Hall
-P 4n 2n
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]
Ga2O3 (mp-886) <1 1 -1> <1 0 0> -0.411 241.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> -0.312 293.5
SiC (mp-11714) <1 0 1> <1 0 0> -0.269 258.9
CdS (mp-672) <1 0 1> <1 0 0> -0.231 258.9
TiO2 (mp-2657) <1 1 0> <1 0 0> -0.220 155.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.209 189.9
Mg (mp-153) <1 0 1> <1 0 0> -0.138 189.9
GaTe (mp-542812) <1 0 -1> <1 0 0> -0.061 155.4
Ag (mp-124) <1 1 1> <1 1 0> -0.035 268.5
MoSe2 (mp-1634) <1 1 1> <1 1 0> -0.028 268.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.025 155.4
GaN (mp-804) <1 1 1> <1 0 0> -0.021 120.8
YAlO3 (mp-3792) <1 1 1> <1 1 0> -0.016 317.4
Au (mp-81) <1 0 0> <1 0 1> -0.015 209.6
Ag (mp-124) <1 0 0> <1 0 1> -0.010 209.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> -0.008 293.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> -0.006 224.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 220.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.001 69.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.002 189.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.002 220.2
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.002 299.4
Al (mp-134) <1 1 0> <1 0 0> 0.004 69.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.004 122.1
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.004 241.7
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.005 195.3
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.005 122.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.008 209.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.009 155.4
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.009 219.7
Au (mp-81) <1 1 1> <1 1 0> 0.010 268.5
NaCl (mp-22862) <1 1 0> <1 0 0> 0.010 138.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.010 219.7
GaP (mp-2490) <1 1 0> <1 0 1> 0.013 299.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.014 189.9
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.015 103.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.021 59.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.022 189.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.022 189.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.023 122.1
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.025 299.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.028 73.2
AlN (mp-661) <0 0 1> <1 1 0> 0.029 170.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.031 155.4
SiC (mp-7631) <1 0 1> <1 0 1> 0.033 239.6
Ni (mp-23) <1 1 0> <1 0 0> 0.037 17.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.037 209.6
Ni (mp-23) <1 0 0> <1 1 0> 0.038 24.4
C (mp-48) <1 0 1> <1 1 1> 0.039 241.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.039 89.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 97 97 0 0 0
97 98 80 0 0 0
97 80 98 0 0 0
0 0 0 54 0 0
0 0 0 0 -38 0
0 0 0 0 0 -38
Compliance Tensor Sij (10-12Pa-1)
18 -9.8 -9.8 0 0 0
-9.8 36.4 -20.2 0 0 0
-9.8 -20.2 36.4 0 0 0
0 0 0 18.6 0 0
0 0 0 0 -26.1 0
0 0 0 0 0 -26.1
Shear Modulus GV
1 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
-4.73
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: F Pd
Final Energy/Atom
-4.0639 eV
Corrected Energy
-24.3835 eV
-24.3835 eV = -24.3835 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16763
  • 73165

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)