Final Magnetic Moment5.575 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-1.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.229 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. |
Density4.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(GaO2)2 + Sr6(CoO3)5 + SrCo6O11 + O2 |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 345.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 292.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 245.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 251.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 239.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 345.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 292.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 132.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 292.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 251.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 239.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 132.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 345.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 345.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 239.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 318.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 212.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 318.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 245.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 132.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 345.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 132.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 345.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 212.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 132.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 79.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 79.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 212.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 132.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 292.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 239.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 186.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 292.3 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Ga_d Co O |
Final Energy/Atom-5.8652 eV |
Corrected Energy-158.0924 eV
-158.0924 eV = -140.7644 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 7.4960 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)