Final Magnetic Moment2.975 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-2.325 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCr2O4 + SrO + SrSO4 + SrS + Cu |
Band Gap1.136 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/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 189.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 281.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 171.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 189.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 249.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 249.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 296.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 281.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 249.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 260.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 343.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 281.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 265.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 122.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 296.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 124.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 93.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 245.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 245.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 15.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 156.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 140.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 296.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 176.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 265.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 296.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 218.6 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaSmTiO4 (mp-9489) | 0.7231 | 0.014 | 4 |
EuTiAgO4 (mp-505238) | 0.6903 | 0.087 | 4 |
Sr2CoClO3 (mp-505678) | 0.6686 | 0.027 | 4 |
Sr2FeBrO3 (mp-566641) | 0.5880 | 0.000 | 4 |
LaTiAgO4 (mp-22621) | 0.7117 | 0.090 | 4 |
Sr2GaCuSO3 (mp-9425) | 0.2025 | 0.041 | 5 |
Ba2ScFeAsO3 (mp-863842) | 0.2594 | 0.000 | 5 |
Sr2FeCuSO3 (mvc-3211) | 0.0967 | 0.003 | 5 |
Sr2CrCuSO3 (mvc-3213) | 0.0612 | 0.038 | 5 |
Sr2FeCuSO3 (mp-505312) | 0.0976 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Sr_sv Cr_pv Cu_pv S O |
Final Energy/Atom-6.2413 eV |
Corrected Energy-109.4282 eV
-109.4282 eV = -99.8616 eV (uncorrected energy) - 5.5407 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)
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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)