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-1.477 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(H8O5)2 |
Band Gap3.974 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 1 0> | <0 1 1> | 242.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 218.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 249.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 70.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 297.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 161.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 243.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 80.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 280.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 249.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 121.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 297.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 283.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 324.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 99.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 80.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 280.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 162.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 161.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 161.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 291.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 218.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 218.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 202.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 242.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 83.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 242.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 162.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 280.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 249.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 198.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 81.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 243.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 291.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 210.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 70.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 218.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 166.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 213.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 72.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 145.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.5 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 242.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 161.6 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 297.7 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 297.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv H O |
Final Energy/Atom-5.0314 eV |
Corrected Energy-285.4376 eV
Uncorrected energy = -271.6976 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -285.4376 eV
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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)