material
NaSr4(BO3)3
ID:
mp-560768
DOI:
10.17188/1271644
Final Magnetic Moment0.005 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-3.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaSrBO3 + Sr3(BO3)2 |
Band Gap3.980 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
Electronic Structure
Band Structure and Density of States
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 |
|---|---|---|---|
| Na2CO3 (mp-20495) | 0.6370 | 0.020 | 3 |
| K2CO3 (mp-554072) | 0.5076 | 0.002 | 3 |
| K2CO3 (mp-3963) | 0.6533 | 0.000 | 3 |
| K2CO3 (mp-10662) | 0.6399 | 0.007 | 3 |
| CaCO3 (mp-560265) | 0.6475 | 0.008 | 3 |
| La3BWO9 (mp-614369) | 0.5374 | 0.000 | 4 |
| Sr4Li(BO3)3 (mp-554003) | 0.1553 | 0.016 | 4 |
| Ba4Na(BO3)3 (mp-6575) | 0.1879 | 0.000 | 4 |
| Eu3BWO9 (mp-566088) | 0.5111 | 0.000 | 4 |
| Na3Sc2(BO3)3 (mp-561018) | 0.5355 | 0.000 | 4 |
| H5PbCI3N2 (mp-977014) | 0.6772 | 0.060 | 5 |
| KCoH3(CO2)3 (mp-973926) | 0.5806 | 0.178 | 5 |
| Sr6YSc(BO3)6 (mp-18043) | 0.5607 | 0.000 | 5 |
| Na4Zr2Ti(CO4)4 (mp-560843) | 0.6211 | 0.000 | 5 |
| Na3MgC2ClO6 (mp-566231) | 0.6974 | 0.012 | 5 |
| FeH16C4S4(N4Cl)2 (mp-723036) | 0.7246 | 0.101 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv B O |
Final Energy/Atom-7.0147 eV |
Corrected Energy-1003.4697 eV
Uncorrected energy = -954.0057 eV
Composition-based energy adjustment (-0.687 eV/atom x 72.0 atoms) = -49.4640 eV
Corrected energy = -1003.4697 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170862
Submitted by
User remarks:
- Sodium tetrastrontium trisborate
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)