material

PdCl2

ID:

mp-569008

DOI:

10.17188/1274872

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Palladium chloride High pressure experimental phase Palladium dichloride - alpha-phase Palladium dichloride - alpha

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
Non-magnetic
Formation Energy / Atom
-0.841 eV

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

Energy Above Hull / Atom
0.029 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
3.37 g/cm3

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

Decomposes To
PdCl2
Band Gap
0.910 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 60.3
AlN (mp-661) <1 0 0> <0 1 1> 126.8
AlN (mp-661) <1 0 1> <0 0 1> 135.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 256.4
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 211.4
AlN (mp-661) <1 1 0> <1 1 0> 194.0
AlN (mp-661) <1 1 1> <0 0 1> 226.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 295.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 129.3
GaAs (mp-2534) <1 0 0> <1 1 0> 64.7
GaAs (mp-2534) <1 1 0> <1 1 0> 194.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 120.7
BaF2 (mp-1029) <1 1 0> <0 0 1> 271.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 204.8
GaN (mp-804) <0 0 1> <0 0 1> 196.1
GaN (mp-804) <1 0 0> <0 0 1> 150.8
GaN (mp-804) <1 0 1> <0 1 1> 169.1
GaN (mp-804) <1 1 0> <0 0 1> 226.3
GaN (mp-804) <1 1 1> <1 0 1> 266.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 150.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 194.0
SiO2 (mp-6930) <1 0 1> <0 1 1> 169.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 194.0
SiO2 (mp-6930) <1 1 1> <0 1 1> 211.4
KCl (mp-23193) <1 0 0> <0 0 1> 120.7
KCl (mp-23193) <1 1 0> <0 0 1> 286.6
KCl (mp-23193) <1 1 1> <1 0 0> 204.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 64.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 301.7
DyScO3 (mp-31120) <1 0 0> <0 1 0> 276.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 256.0
InAs (mp-20305) <1 1 1> <1 0 0> 204.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 64.7
KTaO3 (mp-3614) <1 1 0> <0 1 1> 211.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 301.7
CdS (mp-672) <1 0 0> <0 1 1> 84.6
CdS (mp-672) <1 0 1> <0 1 1> 295.9
CdS (mp-672) <1 1 1> <0 0 1> 256.4
LiF (mp-1138) <1 1 0> <0 1 0> 118.5
LiF (mp-1138) <1 1 1> <0 1 0> 118.5
Te2W (mp-22693) <0 1 0> <0 0 1> 105.6
Te2W (mp-22693) <0 1 1> <0 0 1> 165.9
Te2W (mp-22693) <1 1 0> <0 0 1> 226.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 271.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> 271.5
DyScO3 (mp-31120) <1 1 1> <0 1 0> 276.5
Te2W (mp-22693) <1 1 1> <0 0 1> 226.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 241.3
InAs (mp-20305) <1 0 0> <0 0 1> 271.5
InAs (mp-20305) <1 1 0> <0 1 1> 211.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 7 7 0 0 0
7 12 5 0 0 0
7 5 74 0 0 0
0 0 0 -1 0 0
0 0 0 0 -0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
-433.7 250.3 25.1 0 0 0
250.3 -56.4 -20.2 0 0 0
25.1 -20.2 12.4 0 0 0
0 0 0 -1563.8 0 0
0 0 0 0 -2194 0
0 0 0 0 0 2487.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
-15.59
Poisson's Ratio
0.48

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2OF2 (mp-764221) 0.7054 0.081 3
Cu2OF2 (mp-759897) 0.6605 0.038 3
CuO2 (mp-614565) 0.5187 0.288 2
PtCl2 (mp-567484) 0.1824 0.045 2
PtCl2 (mp-23290) 0.3550 0.000 2
PdCl2 (mp-1018888) 0.3381 0.029 2
NiO2 (mp-634706) 0.4756 0.523 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 Cl
Final Energy/Atom
-3.4048 eV
Corrected Energy
-20.4288 eV
-20.4288 eV = -20.4288 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 421216
  • 421213
  • 421219
  • 421214
  • 30209
  • 421215
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium dichloride - alpha-phase

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)