material

PbCl2

ID:

mp-862871

DOI:

10.17188/1309686


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
-1.552 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
4.44 g/cm3

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

Decomposes To
Stable
Band Gap
3.096 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <1 0 1> 0.000 166.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.015 274.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.019 336.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.020 274.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 366.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.024 278.0
C (mp-66) <1 0 0> <1 0 0> 0.025 152.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.026 122.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.030 336.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.032 172.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.037 259.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.038 278.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.041 336.0
C (mp-48) <0 0 1> <1 0 0> 0.041 213.8
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.041 222.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.042 259.2
Mg (mp-153) <1 0 0> <1 0 1> 0.042 166.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.043 222.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.045 216.0
C (mp-48) <1 0 0> <1 1 1> 0.050 190.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.051 274.9
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.052 122.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.052 213.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.053 278.0
C (mp-48) <1 0 1> <1 0 1> 0.054 222.4
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.054 278.0
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.058 216.0
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.059 278.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.062 244.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.064 278.7
C (mp-66) <1 1 0> <1 1 0> 0.064 345.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.068 166.8
GaN (mp-804) <1 0 0> <1 0 1> 0.069 166.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.071 278.7
Ge (mp-32) <1 1 0> <1 0 1> 0.072 278.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.073 278.0
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.074 278.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.074 244.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.078 232.2
SiC (mp-7631) <1 0 0> <1 0 1> 0.080 333.5
Te2W (mp-22693) <0 1 1> <0 0 1> 0.081 232.2
AlN (mp-661) <1 0 0> <1 0 1> 0.083 111.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.084 278.0
Mg (mp-153) <1 0 1> <1 0 0> 0.092 336.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.096 183.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.097 244.4
BN (mp-984) <1 0 0> <0 0 1> 0.098 232.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.099 305.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.102 152.7
Ni (mp-23) <1 1 0> <0 0 1> 0.106 139.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 25 25 0 0 0
25 33 28 0 0 0
25 28 33 0 0 0
0 0 0 27 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
38.3 -15.4 -15.4 0 0 0
-15.4 103.4 -74.7 0 0 0
-15.4 -74.7 103.4 0 0 0
0 0 0 37.4 0 0
0 0 0 0 150 0
0 0 0 0 0 150
Shear Modulus GV
10 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
3.38
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Pb_d Cl
Final Energy/Atom
-3.6213 eV
Corrected Energy
-21.7276 eV
-21.7276 eV = -21.7276 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)