material

PdF2

ID:

mp-1058

DOI:

10.17188/1187209


Tags: High pressure experimental phase Palladium fluoride

Material Details

Final Magnetic Moment
-0.072 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.389 eV

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

Energy Above Hull / Atom
0.025 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbRhO4 (mp-675025) 0.0906 0.040 3
LiAg2F6 (mp-753881) 0.1909 0.040 3
CrIrO4 (mp-769670) 0.1556 0.000 3
Mo(RhO3)2 (mp-25070) 0.1744 0.000 3
CrSbO4 (mp-33857) 0.1781 0.000 3
LiFe3(OF3)2 (mp-779990) 0.3272 0.016 4
LiV3(OF3)2 (mp-868491) 0.2541 0.046 4
LiCo3(OF3)2 (mp-850982) 0.2807 0.086 4
AlSb(WO4)2 (mvc-665) 0.3305 0.068 4
TiAl(WO4)2 (mvc-634) 0.3161 0.083 4
IrO2 (mp-2723) 0.0934 0.000 2
PdO2 (mp-1018886) 0.0950 0.000 2
UO2 (mp-865305) 0.1065 0.146 2
PaO2 (mp-862855) 0.1010 0.186 2
RuO2 (mp-825) 0.1021 0.000 2
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
520 eV
# of K-points
None
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
  • 73165
  • 16763
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)