material
Na6Mn2B4SO16
ID:
mp-770500
DOI:
10.17188/1299818
Final Magnetic Moment6.015 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-2.381 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2B4O7 + NaBO2 + Na2Mn3O7 + Na2SO4 |
Band Gap1.454 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 |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.4 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 193.4 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 193.4 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 193.4 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 193.4 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 193.4 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 193.4 |
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) | 0.7296 | 0.000 | 4 |
| Ca4SmB3O10 (mp-6388) | 0.7252 | 0.000 | 4 |
| Ca4LaB3O10 (mp-6076) | 0.7411 | 0.000 | 4 |
| Na6Cr2B4SO16 (mp-853192) | 0.0829 | 0.049 | 5 |
| Na6Fe2B4PO16 (mp-772422) | 0.1292 | 0.049 | 5 |
| Na6Fe2B4SO16 (mp-770356) | 0.0919 | 0.130 | 5 |
| Na6Co2B4SO16 (mp-851008) | 0.0648 | 0.069 | 5 |
| Na6V2B4SO16 (mp-781738) | 0.1152 | 0.049 | 5 |
| Na2Li4Co2C4SO16 (mp-765657) | 0.6507 | 0.166 | 6 |
| Na2Li4Ni2C4SO16 (mp-765655) | 0.6552 | 0.097 | 6 |
| Na2Li4Mn2C4SO16 (mp-765654) | 0.5955 | 0.223 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv B S O |
Final Energy/Atom-6.5524 eV |
Corrected Energy-410.5613 eV
-410.5613 eV = -380.0377 eV (uncorrected energy) - 23.8002 eV (MP Anion Correction) - 6.7234 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)