material

PbSeO3

ID:

mp-20716

DOI:

10.17188/1195878


Tags: High pressure experimental phase Lead selenate(IV) Molybdomenite

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
Non-magnetic
Formation Energy / Atom
-1.469 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
6.65 g/cm3

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

Decomposes To
Stable
Band Gap
2.884 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

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]
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.003 206.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.003 129.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.005 75.9
Ni (mp-23) <1 0 0> <1 0 -1> 0.007 196.1
ZnSe (mp-1190) <1 1 1> <1 1 -1> 0.008 344.6
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.008 284.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.019 241.1
LaF3 (mp-905) <1 1 0> <0 1 1> 0.022 275.7
GaN (mp-804) <1 1 0> <1 0 -1> 0.023 117.7
Te2W (mp-22693) <0 0 1> <1 1 1> 0.024 179.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.024 298.3
C (mp-48) <0 0 1> <1 1 1> 0.026 179.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 113.9
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.026 206.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.029 178.5
CdS (mp-672) <1 0 1> <1 0 0> 0.031 227.7
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.032 117.7
Cu (mp-30) <1 0 0> <0 1 0> 0.032 208.2
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.034 337.5
CdS (mp-672) <1 1 0> <0 1 0> 0.036 148.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.037 129.1
CdS (mp-672) <1 0 0> <1 0 0> 0.045 113.9
AlN (mp-661) <0 0 1> <1 1 -1> 0.045 246.1
C (mp-48) <1 1 0> <0 1 1> 0.046 196.9
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.049 117.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.050 144.6
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.053 178.5
BN (mp-984) <1 1 1> <1 0 -1> 0.054 235.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.057 179.0
BN (mp-984) <1 0 0> <0 1 0> 0.057 327.2
GaN (mp-804) <1 0 0> <0 0 1> 0.058 232.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.063 129.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.064 129.1
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.065 267.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.065 227.7
SiC (mp-8062) <1 1 1> <0 1 0> 0.066 327.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.071 206.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.072 180.7
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.074 157.5
Au (mp-81) <1 0 0> <0 1 1> 0.076 157.5
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.079 275.7
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.081 258.6
C (mp-66) <1 1 0> <1 1 0> 0.081 144.6
Ag (mp-124) <1 0 0> <0 1 1> 0.081 157.5
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.081 192.9
GdScO3 (mp-5690) <1 0 1> <1 1 -1> 0.082 344.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.084 335.6
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.087 118.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.088 113.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.091 129.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 15 24 0 -10 0
15 72 26 0 -8 0
24 26 60 0 -4 0
0 0 0 10 0 -11
-10 -8 -4 0 18 0
0 0 0 -11 0 9
Compliance Tensor Sij (10-12Pa-1)
18.3 -0.7 -6.4 0 7.6 0
-0.7 17.2 -6.9 0 5.7 0
-6.4 -6.9 22 0 -1.3 0
0 0 0 -312.7 0 -376.7
7.6 5.7 -1.3 0 60.3 0
0 0 0 -376.7 0 -347.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
-13.30
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdNiSnH (mp-510580) 0.7142 0.000 4
CeNiSnH (mp-643790) 0.6909 0.000 4
CsSO2F (mp-6368) 0.6672 0.000 4
RbSO2F (mp-6384) 0.4873 0.000 4
KSO2F (mp-6560) 0.5378 0.000 4
SbBr3 (mp-27399) 0.7009 0.000 2
XeO3 (mp-562054) 0.5858 0.943 2
PbSO3 (mp-21190) 0.5240 0.059 3
SrSeO3 (mp-3395) 0.4859 0.000 3
SrSeO3 (mp-555098) 0.4427 0.001 3
EuSeO3 (mp-755177) 0.3938 0.000 3
BaSeO3 (mp-6989) 0.3638 0.000 3
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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Se Pb_d
Final Energy/Atom
-5.4497 eV
Corrected Energy
-58.7112 eV
-58.7112 eV = -54.4974 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22371
  • 1271
  • 9380
  • 98376
Submitted by
User remarks:
  • High pressure experimental phase
  • Lead selenate(IV)
  • Molybdomenite

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)