material
Yb2PbAu2
ID:
mp-542245
DOI:
10.17188/1266472
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 OrderingUnknown |
Formation Energy / Atom-0.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 1> | 269.8 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 254.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 239.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 299.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 239.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 299.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 268.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 239.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 89.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 239.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 254.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 239.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 299.7 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 59.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 239.8 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 254.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 268.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.1 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 239.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 299.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 268.2 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 239.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 59.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.7 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 299.7 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 89.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.8 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 254.3 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 269.8 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 201.2 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 239.8 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 299.7 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 269.8 |
| C (mp-66) | <1 0 0> | <1 0 0> | 179.8 |
| C (mp-66) | <1 1 0> | <1 0 0> | 179.8 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 254.3 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 89.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 239.8 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.1 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 299.7 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 239.8 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 239.8 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 179.8 |
| LaF3 (mp-905) | <1 1 0> | <1 0 0> | 179.8 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 299.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaSb2 (mvc-16074) | 0.6032 | 0.000 | 2 |
| LaSi (mp-7083) | 0.6294 | 0.000 | 2 |
| Pr2Ga (mp-623027) | 0.6396 | 0.031 | 2 |
| NpSi (mp-19937) | 0.6776 | 0.091 | 2 |
| CaSb2 (mp-7493) | 0.6033 | 0.000 | 2 |
| Hf2InNi2 (mp-669575) | 0.3099 | 0.000 | 3 |
| Ho2Pd2Pb (mp-31089) | 0.3133 | 0.000 | 3 |
| Dy2Pd2Pb (mp-31088) | 0.3099 | 0.000 | 3 |
| Zr2InNi2 (mp-632502) | 0.3110 | 0.004 | 3 |
| Ca2PbAu2 (mp-20723) | 0.3023 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Au Pb_d |
Final Energy/Atom-3.4905 eV |
Corrected Energy-69.8106 eV
-69.8106 eV = -69.8106 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 409532
Submitted by
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)