material

PdI2

ID:

mp-569017

DOI:

10.17188/1274897

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

Tags: Palladium iodide - alpha, HT

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
-0.237 eV

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

Energy Above Hull / Atom
0.016 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
4.80 g/cm3

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

Decomposes To
PdI2
Band Gap
0.873 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 ↑ ↓

  • 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]
C (mp-48) <1 0 0> <0 1 0> 0.001 210.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.001 127.7
C (mp-48) <1 1 0> <0 0 1> 0.002 165.9
Mg (mp-153) <1 0 1> <0 1 0> 0.002 246.0
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.004 145.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.005 221.2
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.005 223.5
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.005 210.8
ZnO (mp-2133) <1 1 0> <0 1 0> 0.007 210.8
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.009 311.8
Al (mp-134) <1 1 0> <1 0 1> 0.009 69.6
Ni (mp-23) <1 1 0> <1 0 1> 0.010 69.6
TiO2 (mp-390) <1 1 0> <1 0 1> 0.010 208.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.011 69.6
GaP (mp-2490) <1 1 0> <0 1 0> 0.012 210.8
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.012 139.2
NaCl (mp-22862) <1 1 0> <1 0 1> 0.013 139.2
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.013 134.1
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.014 221.2
AlN (mp-661) <0 0 1> <0 1 1> 0.014 223.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.014 155.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.014 139.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.014 304.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.014 221.2
C (mp-66) <1 0 0> <0 1 0> 0.014 246.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.015 127.7
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.015 210.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.015 191.6
Te2W (mp-22693) <0 1 1> <1 1 1> 0.015 233.8
Au (mp-81) <1 0 0> <0 0 1> 0.016 331.8
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.017 268.3
GaSb (mp-1156) <1 0 0> <0 1 0> 0.018 316.2
Ge (mp-32) <1 1 0> <1 0 1> 0.018 139.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.019 221.2
C (mp-48) <0 0 1> <0 1 1> 0.019 223.5
CdSe (mp-2691) <1 0 0> <0 1 0> 0.019 316.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.019 316.2
GaP (mp-2490) <1 0 0> <0 1 1> 0.019 89.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.020 304.1
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.020 155.9
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.021 191.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.021 281.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.021 313.0
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.022 246.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.022 218.6
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.022 223.5
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.022 311.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.022 304.1
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.023 134.1
LiF (mp-1138) <1 1 0> <1 0 1> 0.024 69.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 1 5 0 0 0
1 3 4 0 0 0
5 4 64 0 0 0
0 0 0 2 0 0
0 0 0 0 1 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
275.6 -57.1 -18 0 0 0
-57.1 422.4 -20.4 0 0 0
-18 -20.4 18.2 0 0 0
0 0 0 565.9 0 0
0 0 0 0 780.1 0
0 0 0 0 0 404.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
13.95
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Pd I
Final Energy/Atom
-2.9737 eV
Corrected Energy
-17.8423 eV
-17.8423 eV = -17.8423 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23169

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)