material

PdF2

ID:

mp-20284

DOI:

10.17188/1195413


Tags: Palladium fluoride Palladium fluoride - HP

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
-1.380 eV

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

Energy Above Hull / Atom
0.037 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
6.19 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <1 1 0> <1 0 0> -2.459 144.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> -2.457 144.2
Mg (mp-153) <1 1 0> <1 0 0> -2.041 28.8
TiO2 (mp-2657) <1 1 1> <1 1 0> -1.832 203.9
NdGaO3 (mp-3196) <1 1 0> <1 1 0> -1.759 122.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> -1.700 163.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -1.683 86.5
AlN (mp-661) <1 0 0> <1 0 0> -1.404 173.0
WS2 (mp-224) <0 0 1> <1 0 0> -1.262 86.5
MoS2 (mp-1434) <0 0 1> <1 0 0> -1.262 86.5
Mg (mp-153) <0 0 1> <1 0 0> -1.258 86.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -1.243 144.2
LiNbO3 (mp-3731) <0 0 1> <1 0 0> -1.179 144.2
AlN (mp-661) <0 0 1> <1 0 0> -1.175 86.5
WS2 (mp-224) <1 1 0> <1 0 0> -1.164 230.7
TiO2 (mp-2657) <1 0 0> <1 0 0> -1.147 230.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> -1.127 163.1
MoS2 (mp-1434) <1 1 0> <1 0 0> -1.119 115.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -1.105 259.5
Te2W (mp-22693) <0 1 0> <1 1 0> -1.027 163.1
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.928 81.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.894 163.1
ZnO (mp-2133) <1 0 0> <1 0 0> -0.892 86.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.872 86.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> -0.809 317.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.807 86.5
GaN (mp-804) <1 0 1> <1 1 0> -0.788 244.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.736 122.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> -0.703 28.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> -0.641 144.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.639 28.8
C (mp-48) <1 1 0> <1 1 1> -0.638 99.9
LaF3 (mp-905) <1 0 0> <1 1 0> -0.622 163.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.568 86.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.528 144.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.475 86.5
WS2 (mp-224) <1 1 1> <1 0 0> -0.461 317.2
Mg (mp-153) <1 1 1> <1 1 0> -0.437 326.2
TiO2 (mp-390) <1 1 1> <1 0 0> -0.406 317.2
GaTe (mp-542812) <1 0 0> <1 0 0> -0.394 317.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> -0.380 201.9
GaN (mp-804) <1 0 0> <1 0 0> -0.378 86.5
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.359 288.4
WSe2 (mp-1821) <1 0 1> <1 0 0> -0.290 259.5
KCl (mp-23193) <1 0 0> <1 1 1> -0.273 249.7
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.269 163.1
TiO2 (mp-390) <1 0 1> <1 0 0> -0.265 288.4
AlN (mp-661) <1 0 1> <1 1 1> -0.251 199.8
AlN (mp-661) <1 1 1> <1 1 0> -0.238 285.5
AlN (mp-661) <1 1 0> <1 1 0> -0.204 81.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-197 217 217 0 0 0
217 -197 217 0 0 0
217 217 -197 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
-0.2 2.2 2.2 0 0 0
2.2 -0.2 2.2 0 0 0
2.2 2.2 -0.2 0 0 0
0 0 0 73.5 0 0
0 0 0 0 73.5 0
0 0 0 0 0 73.5
Shear Modulus GV
-75 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
-25 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-20.72
Poisson's Ratio
0.68

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: F Pd
Final Energy/Atom
-4.0510 eV
Corrected Energy
-48.6121 eV
-48.6121 eV = -48.6121 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100568
  • 41209
  • 100567

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)