Final Magnetic Moment0.024 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-1.995 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density6.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr4Cu2O7 + Sr2Cu2O5 + SrTl2O4 |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 144.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 238.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 238.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 41.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 136.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 147.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 125.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 238.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 170.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 144.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 204.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 257.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 240.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 170.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 144.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 349.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 110.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 110.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 181.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 335.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 204.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 321.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 251.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 272.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 337.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 307.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 110.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 125.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 306.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 110.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 200.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 294.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 251.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 331.4 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 250.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
207 | 37 | 39 | 0 | 0 | 0 |
37 | 207 | 39 | 0 | 0 | 0 |
39 | 39 | 111 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -0.6 | -1.6 | -0.0 | 0 | -0.0 |
-0.6 | 5.2 | -1.6 | 0.0 | 0 | 0.0 |
-1.6 | -1.6 | 10.2 | -0.0 | 0 | -0.0 |
0.0 | 0.0 | -0.0 | 20.4 | 0 | 0.0 |
0 | 0 | 0 | 0 | 20.4 | 0 |
-0.0 | 0.0 | 0.0 | 0.0 | 0 | 21.7 |
Shear Modulus GV56 GPa |
Bulk Modulus KV84 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4As2O (mp-8299) | 0.4509 | 0.000 | 3 |
Ba4Sb2O (mp-9774) | 0.4393 | 0.000 | 3 |
Sr4Bi2O (mp-1025351) | 0.4527 | 0.001 | 3 |
Sm4Bi2O (mp-1077975) | 0.4427 | 0.069 | 3 |
Eu4Bi2O (mp-1078184) | 0.4437 | 0.000 | 3 |
Li3La14(CuO7)4 (mp-774918) | 0.4047 | 0.024 | 4 |
Ba2TlCuO5 (mp-20942) | 0.4156 | 0.066 | 4 |
LiLa4CuO8 (mp-21496) | 0.4156 | 0.014 | 4 |
LiLa4CoO8 (mp-767974) | 0.3930 | 0.035 | 4 |
LiLa4NiO8 (mp-19445) | 0.4053 | 0.011 | 4 |
Sr2La6TiCu3O16 (mp-684769) | 0.3851 | 0.063 | 5 |
SrLiLa3MnO8 (mp-767057) | 0.5140 | 0.019 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.5676 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.6163 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.3717 | 0.024 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Tl_d Cu_pv O |
Final Energy/Atom-5.4470 eV |
Corrected Energy-52.5342 eV
-52.5342 eV = -49.0228 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)
|
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)