material
Sm3BWO9
ID:
mp-566537
DOI:
10.17188/1273455
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-3.362 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. |
Density7.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.808 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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.
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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 244.2 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 240.4 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 336.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.7 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 144.3 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 240.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.7 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 166.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.7 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 336.6 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.7 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 336.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 244.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 336.6 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 262.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 336.6 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 244.2 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 83.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.4 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 162.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 144.3 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 336.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 336.6 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 240.4 |
| MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 240.4 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 197.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 106.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 244.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.2 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 83.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 336.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 144.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 244.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 197.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Sm_3 B W_pv O |
Final Energy/Atom-8.1863 eV |
Corrected Energy-250.5601 eV
-250.5601 eV = -229.2169 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 8.7020 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 250416
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)