material
Na2B8O13
ID:
mp-542300
DOI:
10.17188/1266492
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 OrderingUnknown |
Formation Energy / Atom-2.821 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. |
Density2.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.448 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 282.1 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 338.5 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 338.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 186.4 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 282.1 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 338.5 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 154.0 |
| MgO (mp-1265) | <1 1 1> | <1 0 -1> | 186.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 169.2 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 338.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 282.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 338.5 |
| C (mp-66) | <1 0 0> | <0 1 0> | 282.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 282.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.0 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 338.5 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 225.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 154.0 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 154.0 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 119.3 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 282.1 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 282.1 |
| Ni (mp-23) | <1 0 0> | <0 1 0> | 282.1 |
| Ni (mp-23) | <1 1 0> | <0 1 0> | 282.1 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 282.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 169.2 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 338.5 |
| SiC (mp-11714) | <0 0 1> | <0 1 0> | 338.5 |
| MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 338.5 |
| Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 169.2 |
| WS2 (mp-224) | <1 0 0> | <0 1 0> | 225.7 |
| C (mp-48) | <0 0 1> | <0 1 1> | 132.0 |
| WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 338.5 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 186.4 |
| MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 282.1 |
| MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 225.7 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 119.3 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 338.5 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 154.0 |
| GaTe (mp-542812) | <0 0 1> | <1 0 0> | 154.0 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 282.1 |
| Au (mp-81) | <1 0 0> | <0 1 0> | 225.7 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 154.0 |
| WS2 (mp-224) | <0 0 1> | <0 1 0> | 169.2 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 282.1 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 338.5 |
| SiC (mp-8062) | <1 0 0> | <1 0 0> | 154.0 |
| CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 282.1 |
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 |
|---|---|---|---|
| Na2Tl2B10O17 (mp-554657) | 0.5247 | 0.000 | 4 |
| NaSrB5O9 (mp-561514) | 0.5014 | 0.000 | 4 |
| KBaB5O9 (mp-557420) | 0.5893 | 0.000 | 4 |
| YBe2B5O11 (mp-1020740) | 0.5226 | 0.000 | 4 |
| BaNaB5O9 (mp-1019554) | 0.5165 | 0.000 | 4 |
| Ca2B6O11 (mp-27657) | 0.4855 | 0.000 | 3 |
| K5B19O31 (mp-554996) | 0.4852 | 0.000 | 3 |
| Ca(B3O5)2 (mp-558358) | 0.4772 | 0.000 | 3 |
| K2B4O7 (mp-17166) | 0.4977 | 0.000 | 3 |
| KB5O8 (mp-12183) | 0.4454 | 0.000 | 3 |
| KB6P(H2O7)2 (mp-758840) | 0.6228 | 0.000 | 5 |
| Sr2LiBeB3O8 (mp-1020647) | 0.6771 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O B |
Final Energy/Atom-7.6508 eV |
Corrected Energy-740.3912 eV
-740.3912 eV = -703.8721 eV (uncorrected energy) - 36.5191 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 14355
- 95868
- 95869
- 95870
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)