material
NaSr4(BO3)3
ID:
mp-560768
DOI:
10.17188/1271644
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-3.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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 ToSr3(BO3)2 + NaSrBO3 |
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 |
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%)
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 |
|---|---|---|---|
| GdAl3(BO3)4 (mp-560801) | 0.5949 | 0.000 | 4 |
| TmAl3(BO3)4 (mp-13516) | 0.6107 | 0.004 | 4 |
| Sr4Li(BO3)3 (mp-554003) | 0.1503 | 0.017 | 4 |
| Ba4Na(BO3)3 (mp-6575) | 0.2018 | 0.000 | 4 |
| LiV(CO3)2 (mp-765385) | 0.5992 | 0.074 | 4 |
| Ce15B8N25 (mp-28370) | 0.6963 | 0.000 | 3 |
| Co6O5F7 (mp-764029) | 0.7421 | 0.097 | 3 |
| NaMnO4 (mp-780552) | 0.7399 | 0.000 | 3 |
| Sr6YSc(BO3)6 (mp-18043) | 0.6266 | 0.000 | 5 |
| KCoH3(CO2)3 (mp-973926) | 0.7171 | 0.117 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv B O |
Final Energy/Atom-7.0137 eV |
Corrected Energy-1004.4247 eV
-1004.4247 eV = -953.8598 eV (uncorrected energy) - 50.5649 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 170862
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)