material
Na6V2C4SO16
ID:
mp-853191
DOI:
10.17188/1309066
Final Magnetic Moment11.992 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.151 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.704 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 MauguinFd3 [203] |
HallF 2 2 3 1d |
Point Groupm3 |
Crystal Systemcubic |
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 |
|---|---|---|---|
| Ca4GdB3O10 (mp-6943) | 0.6881 | 0.000 | 4 |
| Ca5B3O9F (mp-6632) | 0.7290 | 0.000 | 4 |
| Ca4SmB3O10 (mp-6388) | 0.6846 | 0.000 | 4 |
| Ca4LaB3O10 (mp-6076) | 0.7032 | 0.000 | 4 |
| Na6Cr2C4SO16 (mp-780528) | 0.0640 | 0.036 | 5 |
| Na6Co2C4SO16 (mp-780164) | 0.0484 | 0.000 | 5 |
| Na6Mn2C4SO16 (mp-770525) | 0.0617 | 0.000 | 5 |
| Na6Ni2C4SO16 (mp-777027) | 0.0719 | 0.000 | 5 |
| Na6Fe2C4SO16 (mp-25759) | 0.0548 | 0.000 | 5 |
| Na2Li4Co2C4SO16 (mp-765657) | 0.6335 | 0.055 | 6 |
| Na2Li4Ni2C4SO16 (mp-765655) | 0.6443 | 0.054 | 6 |
| Na2Li4Mn2C4SO16 (mp-765654) | 0.5690 | 0.055 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv C S O |
Final Energy/Atom-6.6609 eV |
Corrected Energy-416.8598 eV
-416.8598 eV = -386.3316 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)