material

PbS

ID:

mp-21276

DOI:

10.17188/1196542

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Lead sulfide (1/1) Lead sulfide - (Na Cl)-type Galena Lead sulfide (1/1) - HP High pressure experimental phase Lead sulfide

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
-0.868 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
7.33 g/cm3

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

Decomposes To
Stable
Band Gap
0.467 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 144.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 152.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.009 216.2
GaN (mp-804) <0 0 1> <1 1 1> 0.011 62.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.014 72.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.015 51.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 36.0
C (mp-48) <0 0 1> <1 0 0> 0.024 252.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.036 216.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.037 305.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.045 324.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.053 288.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.054 101.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.057 288.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.059 252.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.061 72.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.063 62.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.063 62.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.070 324.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.074 288.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.078 252.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.082 252.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.085 249.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.102 249.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.107 203.9
Ni (mp-23) <1 0 0> <1 1 0> 0.117 254.8
ZnO (mp-2133) <1 0 0> <1 1 1> 0.118 312.1
InP (mp-20351) <1 1 1> <1 1 1> 0.118 62.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.120 144.2
InP (mp-20351) <1 1 0> <1 1 0> 0.123 51.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.130 288.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.138 252.3
InP (mp-20351) <1 0 0> <1 0 0> 0.138 36.0
CdS (mp-672) <0 0 1> <1 1 1> 0.160 62.4
Al (mp-134) <1 1 1> <1 1 1> 0.168 249.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.175 324.3
Al (mp-134) <1 1 0> <1 1 0> 0.176 203.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.180 187.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.182 288.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.188 152.9
Al (mp-134) <1 0 0> <1 0 0> 0.198 144.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.210 152.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.211 180.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.211 187.3
SiC (mp-11714) <1 0 1> <1 1 0> 0.225 254.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.229 288.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.239 324.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.247 180.2
AlN (mp-661) <1 0 1> <1 1 0> 0.273 254.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.275 180.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 18 18 0 0 0
18 121 18 0 0 0
18 18 121 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
8.6 -1.1 -1.1 0 0 0
-1.1 8.6 -1.1 0 0 0
-1.1 -1.1 8.6 0 0 0
0 0 0 50.6 0 0
0 0 0 0 50.6 0
0 0 0 0 0 50.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.26

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.457 27.174 2.921 5.801
pack_evans_james -4.456 27.176 0.324 3.270
vinet -4.457 27.160 2.968 4.996
tait -4.457 27.157 0.327 5.403
birch_euler -4.457 27.172 0.366 0.276
pourier_tarantola -4.458 27.155 0.056 2.321
birch_lagrange -4.462 27.166 0.207 5.995
murnaghan -4.456 27.201 0.316 3.145
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
TiH (mp-1060435) 0.0000 0.046 2
USe (mp-911057) 0.0000 0.001 2
TcC (mp-1009876) 0.0000 0.649 2
TcC (mp-1009837) 0.0000 0.648 2
MgCd (mp-1039157) 0.0000 0.267 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Device fabrication: All device fabrication and measurements were performed inside an N2-filled glovebox. The transistors were fabricated by a layer-by-layer (LbL) sequential spin-coating technique wit [...]
Briefly, 10ml titanium butoxide (C16H36O4Ti) and 1ml acetic acid aqueous solution (V/V=1:1) were dissolved in 53ml and 27ml high purity ethanol, respectively. Then, the acetylacetone was added to [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition PbS.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pb_d S
Final Energy/Atom
-4.4576 eV
Corrected Energy
-9.5786 eV
-9.5786 eV = -8.9151 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193679
  • 601032
  • 648449
  • 62193
  • 62191
  • 250762
  • 183239
  • 648443
  • 62190
  • 648452
  • 186786
  • 53932
  • 183004
  • 648437
  • 600243
  • 648434
  • 169770
  • 648444
  • 648450
  • 603902
  • 648447
  • 648439
  • 648453
  • 648440
  • 648441
  • 648435
  • 38293
  • 290053
  • 648442
  • 648436
  • 63095
  • 657560
  • 62192
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead sulfide

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)