material

PbWO4

ID:

mp-703260

DOI:

10.17188/1285597


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
-1.996 eV

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

Energy Above Hull / Atom
0.054 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
7.92 g/cm3

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

Decomposes To
PbWO4
Band Gap
3.656 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.000 279.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.004 336.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.004 336.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.005 62.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.007 155.3
Ga2O3 (mp-886) <1 0 0> <1 -1 0> 0.007 144.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 31.1
Ag (mp-124) <1 0 0> <0 0 1> 0.011 155.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.012 155.3
LiTaO3 (mp-3666) <1 0 1> <1 -1 -1> 0.018 228.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.019 62.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.019 155.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.020 279.5
NdGaO3 (mp-3196) <0 1 0> <1 -1 -1> 0.023 171.6
Au (mp-81) <1 0 0> <0 0 1> 0.035 155.3
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.036 287.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.037 248.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.040 155.3
GaP (mp-2490) <1 1 0> <1 -1 -1> 0.041 171.6
Ni (mp-23) <1 0 0> <0 0 1> 0.042 62.1
CaF2 (mp-2741) <1 1 0> <1 -1 -1> 0.042 171.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.050 217.4
Te2Mo (mp-602) <0 0 1> <1 -1 -1> 0.051 228.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.053 155.3
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.053 287.7
GaN (mp-804) <1 0 0> <0 0 1> 0.055 186.3
MgF2 (mp-1249) <1 1 0> <1 -1 0> 0.056 144.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.063 155.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.063 124.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.066 217.4
YVO4 (mp-19133) <1 0 0> <1 -1 -1> 0.079 228.8
LiAlO2 (mp-3427) <1 0 1> <1 0 -1> 0.081 301.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 -1> 0.082 242.8
ZnO (mp-2133) <1 0 1> <1 -1 0> 0.083 241.3
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.086 74.8
CdS (mp-672) <1 0 1> <1 -1 -1> 0.086 228.8
SiC (mp-8062) <1 1 1> <0 1 1> 0.086 230.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.093 155.3
Cu (mp-30) <1 1 0> <1 -1 0> 0.095 337.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.096 217.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.096 62.1
GaN (mp-804) <0 0 1> <0 1 1> 0.099 172.6
C (mp-48) <1 0 0> <1 -1 -1> 0.100 57.2
Mg (mp-153) <1 0 1> <0 0 1> 0.100 341.6
InP (mp-20351) <1 0 0> <0 0 1> 0.105 279.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.106 155.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.106 31.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.109 155.3
WS2 (mp-224) <1 0 1> <1 -1 -1> 0.110 228.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.122 155.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 51 51 -2 1 -0
51 98 59 -8 4 -5
51 59 102 10 -5 -5
-2 -8 10 32 -6 4
1 4 -5 -6 22 -2
-0 -5 -5 4 -2 22
Compliance Tensor Sij (10-12Pa-1)
18 -5.8 -5.8 1.5 -0.7 -2.5
-5.8 19.6 -9.2 7 -3.2 0.6
-5.8 -9.2 19.2 -8.4 3.9 3.9
1.5 7 -8.4 38 6.3 -6.4
-0.7 -3.2 3.9 6.3 49.1 2.9
-2.5 0.6 3.9 -6.4 2.9 48.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.48872 -0.20811 -0.20826 -0.01927 -0.07305 0.14311
0.22594 0.28228 0.21288 0.03410 0.05262 -0.17238
0.24150 0.20322 0.46494 0.04830 -0.05497 0.03906
Piezoelectric Modulus ‖eijmax
0.87500 C/m2
Crystallographic Direction vmax
-1.00000
-1.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.73 -0.03 -0.05
-0.03 4.71 -0.08
-0.05 -0.08 4.66
Dielectric Tensor εij (total)
26.16 0.02 2.44
0.02 25.95 2.42
2.44 2.42 29.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.70
Polycrystalline dielectric constant εpoly
(total)
27.32
Refractive Index n
2.17
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TcAgO4 (mp-7206) 0.1886 0.000 3
SrMoO4 (mp-18834) 0.2104 0.000 3
NaReO4 (mp-5558) 0.2185 0.000 3
AgRuO4 (mp-761035) 0.2094 0.000 3
MoPbO4 (mp-25054) 0.2208 0.000 3
CaU(PO4)2 (mp-9360) 0.3626 0.000 4
KEu(MoO4)2 (mp-647282) 0.3887 0.316 4
CsPr(MoO4)2 (mp-649915) 0.3846 0.000 4
Cr2AgBiO8 (mp-565669) 0.2732 0.011 4
KEu(MoO4)2 (mp-566325) 0.3358 0.000 4
TlCl2 (mp-27205) 0.3269 0.000 2
TlBr2 (mp-27398) 0.3947 0.000 2
InI2 (mp-29312) 0.3674 0.000 2
InBr2 (mp-568108) 0.2924 0.000 2
GaCl2 (mp-568848) 0.2506 0.000 2
KCaNd(PO4)2 (mp-676934) 0.4650 0.000 5
K2HoPWO8 (mp-565678) 0.4923 0.000 5
K2YbMoPO8 (mp-565817) 0.4564 0.003 5
K2BiMoPO8 (mp-566924) 0.4570 0.000 5
K2BiPWO8 (mp-566769) 0.4706 0.001 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Pb_d W_pv O
Final Energy/Atom
-6.8795 eV
Corrected Energy
-96.8743 eV
-96.8743 eV = -82.5539 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)