material
Sr2YCu2SnO7
ID:
mvc-272
DOI:
10.17188/1320264
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 OrderingFiM |
Formation Energy / Atom-2.395 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCuO2 + SrSnO3 + Cu2O + Y2O3 |
Band Gap0.000 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 361.4 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 135.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 90.4 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 263.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 136.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 271.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 240.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.7 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 301.2 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 131.6 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.2 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 132.8 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 240.9 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 240.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 150.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 180.7 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 263.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.8 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 361.4 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 263.1 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 120.5 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 135.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 240.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.6 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 150.6 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 30.1 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 131.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 271.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 331.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 271.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sr2YCu3O7 (mvc-270) | 0.6981 | 0.050 | 4 |
| Sr2Y2Ti2O7 (mvc-10753) | 0.6547 | 0.138 | 4 |
| Sr2Y2Cu2O7 (mvc-10780) | 0.5374 | 0.092 | 4 |
| Sr6Y2Co3(Cu2O7)3 (mvc-14467) | 0.4508 | 0.045 | 5 |
| Sr2YFeCu2O7 (mvc-771) | 0.5806 | 0.017 | 5 |
| Sr2YMnCu2O7 (mvc-824) | 0.4797 | 0.051 | 5 |
| Sr2YCoCu2O7 (mvc-16315) | 0.5447 | 0.007 | 5 |
| Sr2YCoCu2O7 (mp-636724) | 0.5567 | 0.007 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Y_sv Cu_pv Sn_d O |
Final Energy/Atom-6.3696 eV |
Corrected Energy-175.4406 eV
-175.4406 eV = -165.6086 eV (uncorrected energy) - 9.8321 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)