material

PdI2
ID:

mp-569017
DOI:

10.17188/1274897

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase 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
-0.233 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 ↑ ↓

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]
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:
Visualize with ELATE
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 -57.3 -17.9 0 0 0
-57.3 421.9 -20.4 0 0 0
-17.9 -20.4 18.2 0 0 0
0 0 0 566 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgAuCl4 (mp-570340) 0.7352 0.000 3
Pt(S3N)2 (mp-1080096) 0.7404 1.009 3
TeBr2 (mp-863764) 0.5127 0.000 2
SeBr2 (mp-861891) 0.5310 0.091 2
SeI2 (mp-861871) 0.5885 0.065 2
PtI2 (mp-28319) 0.6195 0.000 2
CuCl2 (mp-30999) 0.4393 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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium iodide - alpha, HT

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)