material

PbSe
ID:

mp-2201
DOI:

10.17188/1197285

Tags: High pressure experimental phase Clausthalite Lead selenide (1/1) Lead selenide Selenium sulfide Lead selenide - rock salt type Lead(II) selenide

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
NM
Formation Energy / Atom
-0.561 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
7.89 g/cm3

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

Decomposes To
Stable
Band Gap
0.908 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

Electronic Structure

Topological data for ICSD ID 38294 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

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

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 67.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 67.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 201.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.003 67.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 54.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.004 38.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.006 201.5
BN (mp-984) <0 0 1> <1 1 1> 0.008 201.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.009 219.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.010 67.2
Ag (mp-124) <1 1 1> <1 1 1> 0.010 268.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.011 54.8
Ag (mp-124) <1 1 0> <1 1 0> 0.011 219.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.012 310.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.012 38.8
Ag (mp-124) <1 0 0> <1 0 0> 0.012 155.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.013 193.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.014 310.2
Cu (mp-30) <1 0 0> <1 1 0> 0.020 274.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 310.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.034 349.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.045 310.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.046 310.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.046 349.0
Au (mp-81) <1 1 1> <1 1 1> 0.047 268.6
Au (mp-81) <1 1 0> <1 1 0> 0.049 219.3
AlN (mp-661) <0 0 1> <1 0 0> 0.053 271.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.053 164.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.056 164.5
Au (mp-81) <1 0 0> <1 0 0> 0.057 155.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.059 54.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.062 116.3
CdS (mp-672) <0 0 1> <1 1 1> 0.063 201.5
C (mp-66) <1 1 1> <1 1 1> 0.064 67.2
C (mp-66) <1 1 0> <1 1 0> 0.068 54.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.069 38.8
Cu (mp-30) <1 1 1> <1 1 1> 0.071 67.2
Cu (mp-30) <1 1 0> <1 1 0> 0.074 54.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.077 67.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.081 349.0
Mg (mp-153) <0 0 1> <1 0 0> 0.083 310.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.083 201.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.086 274.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.090 67.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.093 268.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.094 219.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.095 54.8
GaN (mp-804) <0 0 1> <1 0 0> 0.103 310.2
BN (mp-984) <1 1 1> <1 0 0> 0.104 271.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
117 12 12 0 0 0
12 117 12 0 0 0
12 12 117 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
8.7 -0.8 -0.8 0 0 0
-0.8 8.7 -0.8 0 0 0
-0.8 -0.8 8.7 0 0 0
0 0 0 58.4 0 0
0 0 0 0 58.4 0
0 0 0 0 0 58.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
1.67
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
19.71 0.00 0.00
0.00 19.71 0.00
0.00 0.00 19.71
Dielectric Tensor εij (total)
356.28 0.00 0.00
0.00 356.28 0.00
0.00 0.00 356.28
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
19.71
Polycrystalline dielectric constant εpoly
(total)
356.28
Refractive Index n
4.44
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.164 30.137 2.590 6.189
pack_evans_james -4.164 30.139 0.287 3.399
vinet -4.165 30.120 2.635 5.198
tait -4.165 30.117 0.290 5.538
birch_euler -4.164 30.134 0.325 0.408
pourier_tarantola -4.166 30.113 0.050 2.451
birch_lagrange -4.170 30.129 0.185 6.094
murnaghan -4.163 30.169 0.280 3.269
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 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
TlC (mp-567465) 0.0000 2.107 2
ScBi (mp-570632) 0.0000 0.000 2
GdP (mp-510401) 0.0000 0.000 2
CsBr (mp-571222) 0.0000 0.000 2
CuS (mp-1023128) 0.0000 0.125 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 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

10.1002/smll.200700632
The PbSe nanocrystals were synthesized inside an argon or nitrogen-purged glovebox. All chemicals were stored inside this glovebox. A stock solution of lead acetate trihydrate (3.25g, Aldrich, 99.999 [...]
10.1007/s10854-014-1799-0
In PCD, PbSe thin film is deposited from an aqueous solution containing Pb salt and Se salt. All the reagents used were of analytical grade. In this work, we used lead nitrate and lead acetate as Pb s [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition PbSe.

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 Se
Final Energy/Atom
-4.1649 eV
Corrected Energy
-8.8018 eV
Uncorrected energy = -8.3298 eV Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV Corrected energy = -8.8018 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 238502
  • 238609
  • 63097
  • 600252
  • 63096
  • 648528
  • 186790
  • 648516
  • 600730
  • 76644
  • 648517
  • 648519
  • 648518
  • 38294
  • 648512
  • 62195
  • 600599
  • 248493
  • 648527
  • 648520
  • 648521
  • 648515
  • 53933
  • 648525
  • 648522
  • 657561
  • 187699
  • 603893
  • 248492
  • 648524
  • 183008
  • 290054
  • 62196
  • 648513
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead selenide

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)