material
Na6P4Pb3S16
ID:
mp-560831
DOI:
10.17188/1271681
Final Magnetic Moment0.000 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 / Atom-1.063 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.326 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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
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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 |
|---|---|---|---|
| Rb3Ce(PSe4)2 (mp-669351) | 0.7347 | 0.000 | 4 |
| SrMg3SiN4 (mp-1020587) | 0.7393 | 0.000 | 4 |
| Ca3Si(ClO2)2 (mp-540868) | 0.7005 | 0.000 | 4 |
| RbPPbS4 (mp-638009) | 0.6183 | 0.000 | 4 |
| EuMg3SiN4 (mp-1019726) | 0.7327 | 0.000 | 4 |
| Ca2SnS4 (mp-866813) | 0.7031 | 0.113 | 3 |
| Tl4SiS4 (mp-8479) | 0.7042 | 0.000 | 3 |
| Tl3SbS4 (mp-8378) | 0.6296 | 0.000 | 3 |
| Tl4GeS4 (mp-17207) | 0.6792 | 0.000 | 3 |
| Tl3PSe4 (mp-614491) | 0.6489 | 0.018 | 3 |
| Na2MnPO4F (mp-566286) | 0.7129 | 0.000 | 5 |
| Li2CoPO4F (mp-770624) | 0.7306 | 0.050 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P Pb_d S |
Final Energy/Atom-4.3744 eV |
Corrected Energy-137.4717 eV
-137.4717 eV = -126.8564 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 280724
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)