material

Sr2PbO4

ID:

mp-20944

DOI:

10.17188/1196137


Tags: Distrontium plumbate Distrontium lead(IV) oxide

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
-2.476 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
6.52 g/cm3

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

Decomposes To
Stable
Band Gap
1.851 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
Pbam [55]
Hall
-P 2 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 4418 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.

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]
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.000 109.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 155.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.003 199.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.004 255.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.007 135.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.009 182.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.012 155.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.015 76.8
Cu (mp-30) <1 1 1> <0 1 0> 0.017 182.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.023 155.4
InP (mp-20351) <1 0 0> <0 1 1> 0.028 213.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.030 230.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.030 191.6
C (mp-66) <1 0 0> <0 0 1> 0.031 88.8
Au (mp-81) <1 1 1> <0 1 0> 0.033 182.1
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.040 255.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.042 191.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.045 222.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.050 177.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.050 133.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.050 66.6
C (mp-48) <0 0 1> <0 0 1> 0.051 199.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.054 66.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.056 66.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.057 109.3
SiC (mp-11714) <1 1 0> <0 1 0> 0.058 109.3
GaSb (mp-1156) <1 1 0> <0 1 0> 0.061 109.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.068 288.6
PbSe (mp-2201) <1 1 0> <0 1 0> 0.072 109.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.073 109.3
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.074 255.0
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.076 298.6
C (mp-66) <1 1 0> <0 1 0> 0.077 36.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.087 155.4
Ag (mp-124) <1 1 1> <0 1 0> 0.089 182.1
Te2W (mp-22693) <1 1 0> <1 1 0> 0.093 220.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.094 109.3
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.099 191.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.104 109.3
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.109 270.5
Ag (mp-124) <1 1 0> <0 1 0> 0.110 72.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.118 199.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.123 218.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.124 182.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.125 22.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.129 155.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.131 155.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.132 191.6
GaN (mp-804) <1 0 0> <0 1 0> 0.132 218.6
PbS (mp-21276) <1 0 0> <0 1 1> 0.142 213.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 68 46 0 0 0
68 127 68 0 0 0
46 68 166 0 0 0
0 0 0 52 0 0
0 0 0 0 35 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
7.2 -3.6 -0.5 0 0 0
-3.6 11.9 -3.9 0 0 0
-0.5 -3.9 7.8 0 0 0
0 0 0 19.3 0 0
0 0 0 0 28.9 0
0 0 0 0 0 21.2
Shear Modulus GV
46 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.43 0.00 0.00
0.00 4.68 0.00
0.00 0.00 5.01
Dielectric Tensor εij (total)
12.90 0.00 0.00
0.00 13.71 0.00
0.00 0.00 18.57
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.71
Polycrystalline dielectric constant εpoly
(total)
15.06
Refractive Index n
2.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2HfO4 (mp-752537) 0.3657 0.046 3
Ca2HfO4 (mp-752413) 0.3440 0.004 3
Ca2SnS4 (mp-866824) 0.2538 0.028 3
Ca2PbO4 (mp-21137) 0.2930 0.000 3
Ca2SnO4 (mp-4747) 0.2360 0.000 3
Li10Mn5Fe3O16 (mp-765033) 0.6823 0.072 4
Li12Mn2Fe3O16 (mp-767746) 0.7029 0.302 4
Li5MnCr3O8 (mp-765322) 0.7041 0.063 4
Li10Ti3Mn5O16 (mp-765769) 0.7068 0.104 4
La4Mn(Cu3S5)2 (mp-560796) 0.6226 0.003 4
Li10Mn3Co2Ni3O16 (mp-779223) 0.6574 0.110 5
Li10Mn3Cr3(CoO8)2 (mp-780494) 0.7041 0.074 5
Li10Cr3Fe3(NiO8)2 (mp-775215) 0.7057 0.890 5
Li10Mn2V3Cr3O16 (mp-765364) 0.7062 0.058 5
Li10Fe3Co3(NiO8)2 (mp-774318) 0.6940 0.134 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Pb_d O
Final Energy/Atom
-5.9148 eV
Corrected Energy
-88.4258 eV
-88.4258 eV = -82.8074 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 4418
  • 16806
Submitted by
User remarks:
  • Distrontium lead(IV) oxide

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)