material
La5Pb4
ID:
mp-21691
DOI:
10.17188/1197118
Final Magnetic Moment0.067 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.620 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. |
Density8.07 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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
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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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 163.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.9 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 161.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 303.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 303.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.9 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.7 |
| C (mp-66) | <1 1 0> | <0 1 1> | 161.9 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 303.6 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 143.0 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 151.8 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.8 |
| InP (mp-20351) | <1 0 0> | <0 1 0> | 143.0 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 151.8 |
| CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 151.8 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 227.7 |
| ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 75.9 |
| ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 161.9 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 303.6 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 303.6 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.9 |
| PbSe (mp-2201) | <1 1 0> | <0 1 1> | 161.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.8 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 143.0 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 151.8 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.6 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.6 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 151.8 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.9 |
| CdSe (mp-2691) | <1 1 0> | <0 1 1> | 161.9 |
| C (mp-48) | <1 1 1> | <0 0 1> | 303.6 |
| CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 151.8 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 151.8 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 75.9 |
| SiC (mp-8062) | <1 1 0> | <0 1 1> | 161.9 |
| CsI (mp-614603) | <1 0 0> | <0 0 1> | 303.6 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 75.9 |
| GaSb (mp-1156) | <1 1 0> | <0 1 1> | 161.9 |
| SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 151.8 |
| SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 303.6 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 227.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Pr2Sc3Si4 (mp-568831) | 0.3495 | 0.000 | 3 |
| Tb2Ti3Si4 (mp-510083) | 0.3710 | 0.000 | 3 |
| Dy2Ti3Si4 (mp-19950) | 0.3805 | 0.000 | 3 |
| Ce2Sc3Si4 (mp-505512) | 0.3449 | 0.000 | 3 |
| Hf3(NbGe2)2 (mp-21659) | 0.3734 | 0.047 | 3 |
| La5Sn4 (mp-30757) | 0.1760 | 0.000 | 2 |
| Y5Pb4 (mp-672188) | 0.1206 | 0.368 | 2 |
| Nd5Sn4 (mp-569347) | 0.2095 | 0.000 | 2 |
| Tb5Ge4 (mp-1673) | 0.1619 | 0.000 | 2 |
| Y5Ge4 (mp-13360) | 0.1484 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Pb_d |
Final Energy/Atom-5.0124 eV |
Corrected Energy-180.4450 eV
-180.4450 eV = -180.4450 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 23564
Submitted by
User remarks:
- Lanthanum lead (5:4)
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)