material

PbI2

ID:

mp-540789

DOI:

10.17188/1264774


Tags: Lead iodide Lead iodide - 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
Unknown
Formation Energy / Atom
-0.675 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
PbI2
Band Gap
2.396 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 356.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.002 56.3
C (mp-48) <0 0 1> <0 0 1> 0.002 131.3
BN (mp-984) <0 0 1> <0 0 1> 0.002 168.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 75.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.011 168.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 168.8
InP (mp-20351) <1 1 1> <0 0 1> 0.011 243.9
GaN (mp-804) <0 0 1> <0 0 1> 0.012 168.8
Al (mp-134) <1 0 0> <0 0 1> 0.015 131.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.015 93.8
Ag (mp-124) <1 1 1> <0 0 1> 0.016 356.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.016 300.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.016 168.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.017 225.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.017 300.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.019 187.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.020 375.2
AlN (mp-661) <1 0 1> <0 0 1> 0.024 318.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.025 131.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.025 150.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.026 131.3
Mg (mp-153) <0 0 1> <0 0 1> 0.026 168.8
CdS (mp-672) <1 1 1> <0 0 1> 0.028 262.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.034 75.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.036 75.0
Au (mp-81) <1 1 1> <0 0 1> 0.037 356.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.039 56.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.039 337.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.040 300.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.043 75.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.044 300.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.045 93.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.045 150.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.046 243.9
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.047 300.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.048 318.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.049 225.1
AlN (mp-661) <0 0 1> <0 0 1> 0.049 75.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.051 337.7
BN (mp-984) <1 0 1> <0 0 1> 0.051 225.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.052 243.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.053 243.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.054 56.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.056 131.3
Ni (mp-23) <1 1 0> <0 0 1> 0.057 281.4
Cu (mp-30) <1 1 1> <0 0 1> 0.063 300.2
Al (mp-134) <1 1 0> <0 0 1> 0.076 93.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.078 337.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.082 356.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 6 2 -0 -0 0
6 18 2 0 0 0
2 2 2 -0 -0 0
-0 0 -0 1 0 0
-0 0 -0 0 1 -0
0 0 0 0 -0 6
Compliance Tensor Sij (10-12Pa-1)
65.1 -13.4 -62.3 19.1 0 0
-13.4 65.1 -62.3 -19.1 0 0
-62.3 -62.3 774.1 0 0 0
19.1 -19.1 0 1903.7 0 0
0 0 0 0 1903.7 38.3
0 0 0 0 38.3 157
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
16.32
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pb_d I
Final Energy/Atom
-2.9215 eV
Corrected Energy
-17.5288 eV
-17.5288 eV = -17.5288 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24266
  • 42014

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)