material
Sc5Pb3
ID:
mp-510209
DOI:
10.17188/1262852
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-0.475 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. |
Density7.13 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| GaN (mp-804) | <1 0 0> | <1 1 0> | 184.0 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 318.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.0 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 53.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 165.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 92.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 265.6 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 165.7 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 212.5 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 265.6 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 265.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 190.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 318.7 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.8 |
| CdTe (mp-406) | <1 0 0> | <1 1 1> | 223.7 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 159.4 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 111.8 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.5 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 106.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.0 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 265.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.6 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 53.1 |
| MgO (mp-1265) | <1 1 1> | <1 0 1> | 248.6 |
| TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 276.0 |
| C (mp-66) | <1 1 0> | <1 0 0> | 53.1 |
| C (mp-66) | <1 1 1> | <1 0 0> | 265.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 212.5 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 248.6 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 318.7 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 265.6 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 184.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.4 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 265.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 318.7 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 223.7 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 223.7 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 1> | 111.8 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 190.8 |
| LaF3 (mp-905) | <1 0 0> | <1 1 1> | 111.8 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 223.7 |
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 |
|---|---|---|---|
| Sc5Sn3 (mp-17695) | 0.0435 | 0.000 | 2 |
| Y5Sn3 (mp-567412) | 0.1532 | 0.000 | 2 |
| Dy5Pb3 (mp-569760) | 0.1470 | 0.000 | 2 |
| Ho5Pb3 (mp-30730) | 0.1302 | 0.000 | 2 |
| Er5Sn3 (mp-31385) | 0.1402 | 0.000 | 2 |
| CeCu4Sn (mp-640286) | 0.5964 | 0.182 | 3 |
| Rb2UF6 (mp-13595) | 0.6372 | 0.000 | 3 |
| Hf3Nb2Ga3 (mp-30644) | 0.5235 | 0.000 | 3 |
| Zr3Ti2Ga3 (mp-30676) | 0.4429 | 0.000 | 3 |
| Ca5MnPb3 (mp-680842) | 0.6437 | 0.180 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points18 |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Sc_sv |
Final Energy/Atom-5.8187 eV |
Corrected Energy-93.0999 eV
-93.0999 eV = -93.0999 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105614
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)