material
Sr2TaCu2O7
ID:
mvc-309
DOI:
10.17188/1320441
Final Magnetic Moment0.180 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.313 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2Cu2O5 + Sr2Ta2O7 + CuO |
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 |
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 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> | 148.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 141.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 208.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 237.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 267.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 89.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 267.4 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 326.9 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 144.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 208.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 267.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 141.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 208.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 267.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.6 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 356.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 148.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.9 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 199.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 148.6 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 267.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 148.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 59.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 89.1 |
| MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 118.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 148.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 141.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 141.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 89.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 297.1 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 267.4 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 148.6 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 297.1 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.7 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 237.7 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 148.6 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 148.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 148.6 |
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 |
|---|---|---|---|
| KGa2Cl7 (mp-680577) | 0.6837 | 0.006 | 3 |
| Te4P2O13 (mp-29215) | 0.6835 | 0.000 | 3 |
| K2Ge2S5 (mp-541878) | 0.6900 | 0.000 | 3 |
| Rb2Ge2S5 (mp-541879) | 0.6825 | 0.000 | 3 |
| Rb2Ge2Se5 (mp-541880) | 0.6924 | 0.000 | 3 |
| BaCuAs2O7 (mp-6571) | 0.6058 | 0.000 | 4 |
| Na2P2PbO7 (mp-555933) | 0.6854 | 0.000 | 4 |
| Sr2CrCu2O7 (mvc-845) | 0.5927 | 0.206 | 4 |
| Sr2VCu2O7 (mvc-887) | 0.4114 | 0.265 | 4 |
| Sr2TiCu2O7 (mvc-269) | 0.5537 | 0.126 | 4 |
| LiAlSiH2O5 (mp-604430) | 0.7134 | 0.141 | 5 |
| K2Fe2P2O7F2 (mp-651601) | 0.6559 | 0.375 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ta_pv Cu_pv O |
Final Energy/Atom-6.6163 eV |
Corrected Energy-168.4089 eV
Uncorrected energy = -158.7909 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -168.4089 eV
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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)