material
ZnPb3
ID:
mp-971775
DOI:
10.17188/1313627
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 eVThe 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. |
Density10.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb + Zn |
Band Gap0.000 eVIn 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. |
Hermann MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 180.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 292.6 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 336.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 265.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 360.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 112.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 265.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 336.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 288.1 |
| GaN (mp-804) | <1 1 1> | <1 1 1> | 214.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 265.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 270.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 202.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 336.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 144.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 247.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 202.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 336.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 202.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 265.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 214.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 265.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 292.6 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 143.1 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 143.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 337.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 240.1 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 192.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 337.6 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 240.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 212.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.1 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.0 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 90.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 112.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 318.2 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Au3Br (mp-984614) | 0.0025 | 0.418 | 2 |
| ZnIn3 (mp-971832) | 0.0284 | 0.057 | 2 |
| Tl3H (mp-971835) | 0.0053 | 0.408 | 2 |
| RbF3 (mp-975337) | 0.0186 | 0.202 | 2 |
| Th3S (mp-978993) | 0.0167 | 0.752 | 2 |
| ZnCu2Ni (mp-30593) | 0.5567 | 0.002 | 3 |
| GaCo2Ni (mp-20551) | 0.0044 | 0.086 | 3 |
| Na (mp-974920) | 0.1037 | 0.003 | 1 |
| Rb (mp-975519) | 0.0218 | 0.003 | 1 |
| Sn (mp-623511) | 0.1274 | 0.067 | 1 |
| In (mp-85) | 0.2635 | 0.000 | 1 |
| Tl (mp-151) | 0.1266 | 0.019 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Zn Pb_d |
Final Energy/Atom-2.9746 eV |
Corrected Energy-11.8985 eV
-11.8985 eV = -11.8985 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)