material
YB5O9
ID:
mp-768961
DOI:
10.17188/1298572
Final Magnetic Moment0.004 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-3.058 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYBO3 + B2O3 |
Band Gap5.259 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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 220.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 250.4 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 220.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 133.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 150.2 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 266.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 250.4 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 293.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 250.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 250.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 266.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 133.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.6 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 150.2 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 100.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.6 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 220.1 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 300.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 266.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 293.4 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.1 |
| GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 204.3 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 100.1 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 212.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 293.4 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 293.4 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 250.4 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 266.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 93.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 266.4 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 293.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.1 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.7 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.7 |
| C (mp-66) | <1 1 0> | <0 1 0> | 200.3 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 266.4 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 93.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 177.6 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 133.6 |
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 |
|---|---|---|---|
| Ce4B14O27 (mp-1019597) | 0.5822 | 0.000 | 3 |
| Bi3B5O12 (mp-23549) | 0.5647 | 0.000 | 3 |
| Bi(BO2)3 (mp-556548) | 0.5554 | 0.000 | 3 |
| La4B14O27 (mp-645962) | 0.5389 | 0.000 | 3 |
| LaB5O9 (mp-30926) | 0.1535 | 0.000 | 3 |
| Ba2Li(BO2)5 (mp-6075) | 0.5786 | 0.000 | 4 |
| B5H2Pb2O11 (mp-707942) | 0.5779 | 0.044 | 4 |
| K2B6H2O11 (mp-558951) | 0.4229 | 0.000 | 4 |
| Ca2B8H2O15 (mp-706291) | 0.5614 | 0.000 | 4 |
| CaB5H3O10 (mp-757666) | 0.5809 | 0.013 | 4 |
| Ca2SiB5H5O14 (mp-850516) | 0.6879 | 0.002 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv B O |
Final Energy/Atom-8.2547 eV |
Corrected Energy-520.5616 eV
-520.5616 eV = -495.2791 eV (uncorrected energy) - 25.2824 eV (MP Anion 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)