material

PdI2

ID:

mp-27747

DOI:

10.17188/1201932


Tags: Palladium iodide - beta

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
-0.253 eV

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

Energy Above Hull / Atom
0.000 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
5.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.933 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.001 195.4
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.001 240.7
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.004 127.3
GaN (mp-804) <1 1 1> <0 1 0> 0.005 244.2
ZnO (mp-2133) <1 1 0> <0 1 1> 0.006 240.7
C (mp-66) <1 1 1> <0 1 0> 0.009 244.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.009 293.1
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.010 341.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.010 146.5
Mg (mp-153) <1 1 0> <0 1 0> 0.010 341.9
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.011 244.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.012 244.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.013 341.9
AlN (mp-661) <1 0 1> <0 0 1> 0.014 318.2
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.016 127.3
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.016 276.6
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.016 341.9
Ni (mp-23) <1 1 0> <1 0 -1> 0.017 156.4
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.017 312.8
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.018 341.9
Al (mp-134) <1 1 1> <0 1 0> 0.018 341.9
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.018 146.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.018 190.9
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.018 312.8
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.019 78.2
Ni (mp-23) <1 0 0> <0 0 1> 0.020 318.2
Ni (mp-23) <1 1 1> <1 1 -1> 0.020 276.6
KCl (mp-23193) <1 1 0> <1 0 -1> 0.020 234.6
Cu (mp-30) <1 1 1> <0 1 0> 0.022 244.2
GaP (mp-2490) <1 1 0> <0 1 0> 0.022 341.9
BN (mp-984) <0 0 1> <1 0 1> 0.022 201.3
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.023 78.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.023 318.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.023 190.9
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.023 312.8
C (mp-48) <0 0 1> <0 1 0> 0.023 146.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.024 341.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.024 244.2
C (mp-66) <1 1 0> <0 0 1> 0.025 318.2
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.025 78.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.027 318.2
GaN (mp-804) <0 0 1> <1 0 0> 0.028 319.2
CsI (mp-614603) <1 0 0> <1 0 -1> 0.028 312.8
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.028 78.2
CdS (mp-672) <1 1 1> <0 0 1> 0.029 254.5
AlN (mp-661) <1 1 0> <0 1 0> 0.030 244.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.030 318.2
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 0.030 156.4
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.030 234.6
C (mp-48) <1 1 1> <1 1 -1> 0.031 276.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 2 2 0 -1 0
2 7 3 0 0 0
2 3 24 0 -1 0
0 0 0 6 0 -0
-1 0 -1 0 1 0
0 0 0 -0 0 4
Compliance Tensor Sij (10-12Pa-1)
312 -107.8 8 0 336.6 0
-107.8 195.2 -24.1 0 -190 0
8 -24.1 47.4 0 80.7 0
0 0 0 169.2 0 9
336.6 -190 80.7 0 1577.3 0
0 0 0 9 0 259.8
Shear Modulus GV
4 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
7.62
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Pd I
Final Energy/Atom
-2.9899 eV
Corrected Energy
-35.8794 eV
-35.8794 eV = -35.8794 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25120

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)