material

TiPbO3

ID:

mp-20459

DOI:

10.17188/1195590


Tags: Macedonite Lead scandium niobium titanium oxide (1/0.37/0.37/0.26/3) Lead titanate - NP Lead titanate High pressure experimental phase Lead titanate - subcell

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
-2.731 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
7.30 g/cm3

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

Decomposes To
Stable
Band Gap
1.957 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 1610 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of 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]
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.003 175.8
Si (mp-149) <1 0 0> <0 0 1> 0.004 30.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.005 125.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.006 30.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 125.5
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.019 175.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.022 120.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.022 125.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.023 142.0
Si (mp-149) <1 1 0> <1 1 0> 0.023 125.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.023 224.9
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.026 175.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.027 301.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.027 213.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.032 301.8
C (mp-48) <1 1 0> <1 0 1> 0.035 232.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.036 226.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.038 337.3
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.039 301.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.039 224.9
PbS (mp-21276) <1 1 0> <1 1 1> 0.042 204.7
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.043 301.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.048 106.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.049 93.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.049 139.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.053 254.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.056 226.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.057 175.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.057 266.3
Mg (mp-153) <1 1 0> <1 1 0> 0.058 175.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.060 159.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.061 135.0
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.064 146.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.065 30.0
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.070 301.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.071 255.6
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.072 117.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.072 135.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.074 150.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.076 124.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.076 200.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.077 125.5
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.078 269.9
BN (mp-984) <1 1 0> <1 0 1> 0.081 232.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.084 321.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.087 194.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.087 224.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.091 150.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.093 226.0
CdS (mp-672) <1 1 0> <1 0 0> 0.093 301.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 79 46 0 0 0
79 173 46 0 0 0
46 46 44 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.1 -6.7 0 0 0
-2.1 8.5 -6.7 0 0 0
-6.7 -6.7 37 0 0 0
0 0 0 28.4 0 0
0 0 0 0 28.4 0
0 0 0 0 0 11.5
Shear Modulus GV
46 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
3.29
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 3.25989 0.00000
0.00000 0.00000 0.00000 3.25989 0.00000 0.00000
1.64365 1.64365 2.79212 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
3.63306 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.60 0.00 0.00
0.00 6.60 0.00
0.00 0.00 6.12
Dielectric Tensor εij (total)
55.00 0.00 0.00
0.00 55.00 0.00
0.00 0.00 17.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.44
Polycrystalline dielectric constant εpoly
(total)
42.37
Refractive Index n
2.54
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaMoN3 (mp-989515) 0.1586 0.042 3
LaWN3 (mp-989497) 0.1736 0.019 3
VPbO3 (mp-1069336) 0.4000 0.022 3
FeBiO3 (mp-1069079) 0.6306 0.027 3
VPbO3 (mp-25119) 0.3478 0.022 3
Ti10Bi(Pb3O10)3 (mp-677372) 0.6592 0.022 4
TiZn(BiO3)2 (mvc-11630) 0.6256 0.072 4
TiZn(BiO3)2 (mvc-16271) 0.6643 0.063 4
ZrTi(PbO3)2 (mp-1079056) 0.6672 0.019 4
TiZn(BiO3)2 (mvc-16291) 0.6433 0.058 4
CaLaMnNbO6 (mp-694885) 0.6819 0.044 5
Ti5ZnBi2(Pb2O9)2 (mp-695325) 0.5386 0.018 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The 20mol% Pb(Zn1/3Ta2/3)O3-modified (Ba,Pb)TiO3 system can be formulated as 0.2Pb(Zn1/3Ta2/3)O3(0.8x)BaTiO3xPbTiO3, i.e., (Pb0.2+xBa0.8x)[(Zn1/3Ta2/3)0.2Ti0.8]O3 or 0.2PZT(0.8x)BTxPT in short [...]
Ceramic samples of PFN and 0.91PFN-0.09PbTiO3 solid solution have been obtained by solid-state reaction route using high-purity Fe2O3, Nb2O5, PbO, and TiO2. These oxides were batched in stoichiometric [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition TiPbO3.

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: Ti_pv Pb_d O
Final Energy/Atom
-7.6088 eV
Corrected Energy
-40.1050 eV
Uncorrected energy = -38.0440 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -40.1050 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1611
  • 55060
  • 61169
  • 162048
  • 162045
  • 186727
  • 55057
  • 161709
  • 93553
  • 162046
  • 1610
  • 51841
  • 1612
  • 61168
  • 162044
  • 55059
  • 165498
  • 55055
  • 16621
  • 60188
  • 51840
  • 55061
  • 31152
  • 51839
  • 51838
  • 236933
  • 55054
  • 90693
  • 55056
  • 55058
Submitted by
User remarks:
  • Macedonite
  • Lead titanate

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)