material

TePb

ID:

mp-19717

DOI:

10.17188/1194927


Tags: Lead telluride Altaite Lead telluride (1/1) Lead telluride - cubic (normal pressure)

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
-0.414 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
7.85 g/cm3

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

Decomposes To
Stable
Band Gap
0.807 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 ↑ ↓

  • 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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 74.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 74.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 243.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 172.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 304.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 243.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 224.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 182.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 344.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 344.9
Ag (mp-124) <1 0 0> <1 0 0> 0.009 86.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 43.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 182.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.013 224.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.013 298.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.013 298.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.013 298.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.015 344.9
C (mp-48) <0 0 1> <1 1 1> 0.018 298.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.023 304.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 344.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.037 298.7
C (mp-66) <1 0 0> <1 0 0> 0.037 215.6
Al (mp-134) <1 1 0> <1 1 0> 0.042 182.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.048 215.6
Au (mp-81) <1 0 0> <1 0 0> 0.050 86.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.054 344.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.062 182.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.070 301.8
AlN (mp-661) <1 1 0> <1 1 0> 0.073 243.9
BN (mp-984) <1 0 1> <1 1 1> 0.076 224.0
C (mp-66) <1 1 0> <1 0 0> 0.077 344.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.087 344.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.088 301.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.089 304.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.093 182.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.095 121.9
Cu (mp-30) <1 1 1> <1 1 1> 0.099 298.7
Cu (mp-30) <1 0 0> <1 0 0> 0.128 172.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.140 215.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.145 215.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.147 61.0
AlN (mp-661) <0 0 1> <1 1 0> 0.148 304.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.165 215.6
Al (mp-134) <1 0 0> <1 0 0> 0.169 215.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.173 74.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.179 182.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.182 74.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.187 224.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.192 224.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 6 6 0 0 0
6 108 6 0 0 0
6 6 108 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
9.3 -0.5 -0.5 0 0 0
-0.5 9.3 -0.5 0 0 0
-0.5 -0.5 9.3 0 0 0
0 0 0 71.9 0 0
0 0 0 0 71.9 0
0 0 0 0 0 71.9
Shear Modulus GV
29 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
2.34
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Te Pb_d
Final Energy/Atom
-3.8353 eV
Corrected Energy
-7.6705 eV
-7.6705 eV = -7.6705 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 182660
  • 648581
  • 182662
  • 648583
  • 648584
  • 648585
  • 648586
  • 648587
  • 648588
  • 648589
  • 648590
  • 648591
  • 648592
  • 648593
  • 604178
  • 648595
  • 648596
  • 648597
  • 38295
  • 648600
  • 648603
  • 648605
  • 648606
  • 648607
  • 648608
  • 648612
  • 648613
  • 648614
  • 648615
  • 648616
  • 648617
  • 600843
  • 600522
  • 602956
  • 96506
  • 648599
  • 182661
  • 648594
  • 153711
  • 96500
  • 96504
  • 96505
  • 63098
  • 63099

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)