material
Al3Pb5F19
ID:
mp-557911
DOI:
10.17188/1270074
Final Magnetic Moment0.002 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-3.215 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density6.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2Pb3F12 + PbF2 |
Band Gap4.819 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| CdS (mp-672) | <1 1 0> | <1 1 0> | 151.6 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 107.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.4 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.2 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.4 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 151.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 214.4 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 107.2 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 214.4 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.2 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 214.4 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 151.6 |
| YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 107.2 |
| LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 107.2 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Pb_d F |
Final Energy/Atom-5.3185 eV |
Corrected Energy-287.1987 eV
-287.1987 eV = -287.1987 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 96597
Submitted by
User remarks:
- Pentalead trialuminium fluoride - I
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)