material

PbS

ID:

mp-1018115

DOI:

10.17188/1350239

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

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
-0.837 eV

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

Energy Above Hull / Atom
0.038 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
7.31 g/cm3

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

Decomposes To
PbS
Band Gap
1.156 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
Cmcm [63]
Hall
-C 2c 2
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 ↑ ↓

  • 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]
Bi2Se3 (mp-541837) <1 0 1> <0 0 1> 0.001 252.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 252.0
PbS (mp-21276) <1 0 0> <1 0 1> 0.003 72.4
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.004 144.7
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.005 288.9
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.013 217.1
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.013 234.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.021 274.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.024 144.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.024 144.5
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.025 267.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.027 100.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.034 50.4
GaTe (mp-542812) <1 0 0> <0 1 0> 0.039 90.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.041 108.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.041 144.7
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.041 321.3
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.045 126.4
C (mp-66) <1 1 0> <0 0 1> 0.046 201.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.047 274.9
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.050 267.7
Ni (mp-23) <1 0 0> <0 1 1> 0.052 160.6
InSb (mp-20012) <1 0 0> <0 1 1> 0.054 267.7
CdTe (mp-406) <1 0 0> <0 1 1> 0.057 267.7
BN (mp-984) <0 0 1> <0 1 0> 0.058 54.2
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.065 160.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.065 288.9
GaSe (mp-1943) <1 0 0> <0 1 1> 0.066 267.7
C (mp-48) <1 0 1> <1 0 1> 0.066 217.1
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.067 214.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 1> 0.069 160.6
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.074 214.2
Al (mp-134) <1 0 0> <1 0 1> 0.076 144.7
Cu (mp-30) <1 1 0> <0 0 1> 0.076 151.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.078 207.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.079 90.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.083 223.8
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.088 144.5
Au (mp-81) <1 1 0> <0 0 1> 0.090 50.4
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.092 201.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.093 252.0
Te2W (mp-22693) <0 1 1> <0 1 0> 0.107 288.9
ZnO (mp-2133) <1 1 1> <0 1 0> 0.107 288.9
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.108 151.2
GaTe (mp-542812) <1 0 1> <0 0 1> 0.108 100.8
InP (mp-20351) <1 1 0> <1 1 1> 0.111 149.2
AlN (mp-661) <1 0 1> <0 0 1> 0.111 252.0
InP (mp-20351) <1 0 0> <1 0 1> 0.111 72.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.112 217.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.115 252.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 13 43 0 0 0
13 23 2 0 0 0
43 2 82 0 0 0
0 0 0 -5 0 0
0 0 0 0 51 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
18.9 -10 -9.8 0 0 0
-10 48.2 4.2 0 0 0
-9.8 4.2 17.2 0 0 0
0 0 0 -197.7 0 0
0 0 0 0 19.6 0
0 0 0 0 0 107.5
Shear Modulus GV
20 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
-2.96
Poisson's Ratio
-0.08

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
128
U Values
--
Pseudopotentials
VASP PAW: Pb_d S
Final Energy/Atom
-4.4192 eV
Corrected Energy
-19.0039 eV
-19.0039 eV = -17.6770 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • new ICSD batch
  • MP user submission

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)