material

TePb

ID:

mp-20943

DOI:

10.17188/1196136

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

Tags: Lead telluride Lead telluride - HP

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
-0.175 eV

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

Energy Above Hull / Atom
0.239 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
8.66 g/cm3

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

Decomposes To
TePb
Band Gap
0.000 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 144.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 204.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 16.0
BN (mp-984) <1 0 1> <1 1 0> 0.001 181.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 64.1
Cu (mp-30) <1 1 0> <1 1 0> 0.003 204.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.004 208.4
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.004 166.6
C (mp-66) <1 0 0> <1 0 0> 0.005 64.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.010 144.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.010 204.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.014 90.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.014 294.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.022 194.3
AlN (mp-661) <0 0 1> <1 1 1> 0.026 111.1
TiO2 (mp-390) <1 0 0> <1 1 1> 0.029 111.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.031 68.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.033 181.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.034 64.1
CdS (mp-672) <1 1 1> <1 0 0> 0.034 208.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.034 249.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.040 144.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.040 204.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.042 240.4
BN (mp-984) <1 1 0> <1 0 0> 0.046 336.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.048 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.049 45.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.052 320.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.052 272.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.066 272.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.068 27.8
BN (mp-984) <1 0 0> <1 0 0> 0.070 96.2
C (mp-48) <0 0 1> <1 1 1> 0.072 83.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.074 317.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.074 256.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.077 64.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.079 194.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.081 16.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.082 22.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.082 27.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.084 32.1
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.088 55.5
CdS (mp-672) <1 0 0> <1 1 0> 0.088 204.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.091 208.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.094 224.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.095 224.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.095 158.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.096 80.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.098 204.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.105 45.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 34 34 0 0 0
34 53 34 0 0 0
34 34 53 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
39.4 -15.6 -15.6 0 0 0
-15.6 39.4 -15.6 0 0 0
-15.6 -15.6 39.4 0 0 0
0 0 0 91.3 0 0
0 0 0 0 91.3 0
0 0 0 0 0 91.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Te Pb_d
Final Energy/Atom
-3.5962 eV
Corrected Energy
-7.1924 eV
-7.1924 eV = -7.1924 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77882
  • 648602

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)