material

PbI2

ID:

mp-22883

DOI:

10.17188/1199050

Warnings: [?]
  1. Volume change > 20.0%

Tags: Lead iodide

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
-0.676 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
5.11 g/cm3

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

Decomposes To
Stable
Band Gap
2.422 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 76.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 133.1
Au (mp-81) <1 1 1> <0 0 1> 0.000 361.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 76.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.002 221.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.002 221.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 110.7
AlN (mp-661) <0 0 1> <0 0 1> 0.002 76.0
Ag (mp-124) <1 1 1> <0 0 1> 0.002 361.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.003 57.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.004 361.2
GaN (mp-804) <0 0 1> <0 0 1> 0.004 171.1
InP (mp-20351) <1 1 1> <0 0 1> 0.005 247.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.009 361.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.013 133.1
Ge (mp-32) <1 1 1> <0 0 1> 0.013 57.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.013 110.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.014 152.1
BN (mp-984) <0 0 1> <0 0 1> 0.015 171.1
C (mp-48) <0 0 1> <0 0 1> 0.015 133.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 76.0
Ge (mp-32) <1 1 0> <1 1 0> 0.018 191.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.018 190.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.018 247.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.022 191.8
AlN (mp-661) <1 0 1> <0 0 1> 0.022 323.1
Ge (mp-32) <1 0 0> <0 0 1> 0.023 361.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.032 380.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.035 221.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.044 57.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.045 304.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.049 228.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.053 57.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.054 95.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.054 76.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.057 57.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.057 285.1
C (mp-66) <1 0 0> <1 1 0> 0.059 191.8
CdS (mp-672) <1 0 1> <0 0 1> 0.062 228.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.066 266.1
Mg (mp-153) <1 1 1> <0 0 1> 0.068 361.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.069 304.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.072 342.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.073 171.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 171.1
Al (mp-134) <1 0 0> <0 0 1> 0.074 133.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.074 304.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.078 304.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
18 4 1 -0 -0 0
4 18 1 0 0 0
1 1 2 0 0 0
-0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 0 0 -0 7
Compliance Tensor Sij (10-12Pa-1)
60.8 -12.7 -24.8 3.5 0 0
-12.7 60.8 -24.8 -3.5 0 0
-24.8 -24.8 578.5 0 0 0
3.5 -3.5 0 2269.6 0 0
0 0 0 0 2269.6 6.9
0 0 0 0 6.9 147.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
17.76
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: I Pb_d
Final Energy/Atom
-2.9219 eV
Corrected Energy
-8.7657 eV
-8.7657 eV = -8.7657 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24265
  • 77325

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)