material

PdF2

ID:

mp-20284

DOI:

10.17188/1195413


Tags: Palladium fluoride Palladium fluoride - HP

Material Details

Final Magnetic Moment
0.001 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
-1.381 eV

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

Energy Above Hull / Atom
0.039 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

Electronic Structure

Topological data for ICSD ID 41209 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbInO4 (mp-9595) 0.5792 0.000 3
TaGaO4 (mp-753378) 0.5386 0.036 3
Hf3SnO8 (mp-761842) 0.5320 0.026 3
ScNbO4 (mp-553961) 0.5554 0.000 3
ScTaO4 (mp-558781) 0.5550 0.000 3
LiV2OF5 (mp-765917) 0.6767 0.211 4
LiFe2OF5 (mp-777198) 0.6871 0.310 4
InCu(MoO4)2 (mp-618075) 0.6471 0.037 4
AlV(WO4)2 (mvc-704) 0.6860 0.014 4
YCr(WO4)2 (mvc-807) 0.6879 0.059 4
SiO2 (mp-9258) 0.0444 0.571 2
PtO2 (mp-1095224) 0.0792 0.085 2
MgF2 (mp-1746) 0.1416 0.066 2
GeO2 (mp-2633) 0.0113 0.225 2
SnO2 (mp-697) 0.1886 0.101 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: Pd F
Final Energy/Atom
-4.0540 eV
Corrected Energy
-48.6478 eV
-48.6478 eV = -48.6478 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41209
  • 100568
  • 100567
Submitted by
User remarks:
  • Palladium fluoride - HP

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)