material
Ba3SrNb2O9
ID:
mp-540949
DOI:
10.17188/1264879
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 OrderingNM |
Formation Energy / Atom-3.267 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.428 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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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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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) | <0 0 1> | <0 0 1> | 98.3 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 360.4 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 229.3 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 102.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 294.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 163.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 131.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 229.3 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 167.5 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 294.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 294.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.1 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 290.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 170.6 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 294.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 360.4 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 96.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 229.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.8 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 167.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 163.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 262.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 360.4 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 229.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 98.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 294.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 294.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 163.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 229.3 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.8 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 98.3 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.8 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 294.9 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.8 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.8 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 360.4 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.1 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.1 |
| C (mp-66) | <1 1 0> | <0 0 1> | 262.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| La6Mn5O18 (mp-698577) | 0.6429 | 0.009 | 3 |
| La10Mn9O30 (mp-761747) | 0.6150 | 0.010 | 3 |
| Sr4Ta2O9 (mp-769271) | 0.6220 | 0.000 | 3 |
| Sr4Nb2O9 (mp-28940) | 0.5957 | 0.000 | 3 |
| La14Mn13O42 (mp-868382) | 0.6106 | 0.010 | 3 |
| Ba3Zr6BeCl18 (mp-569563) | 0.6820 | 0.000 | 4 |
| Ba3SrTa2O9 (mp-540950) | 0.1164 | 0.000 | 4 |
| Ba3Bi2TeO9 (mp-556407) | 0.5952 | 0.000 | 4 |
| Ba2TaBiO6 (mp-23092) | 0.6751 | 0.000 | 4 |
| Ba2LaTaO6 (mp-13056) | 0.6796 | 0.000 | 4 |
| Sr3La7Ti2Mn8O30 (mp-694976) | 0.7342 | 0.011 | 5 |
| Sr3La7Ti3Mn7O30 (mp-694908) | 0.7182 | 0.018 | 5 |
| Sr2La6Mn7CuO24 (mp-738741) | 0.7284 | 0.007 | 5 |
| Ba10Pr5Nb(Sn2O15)2 (mp-691043) | 0.6836 | 0.044 | 5 |
| NaLa2Ti2MnO9 (mp-690559) | 0.7228 | 0.029 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sr_sv Nb_pv O |
Final Energy/Atom-7.6631 eV |
Corrected Energy-242.5341 eV
-242.5341 eV = -229.8928 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 37161
Submitted by
User remarks:
- Tribarium strontium diniobium oxide
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)