Final Magnetic Moment1.009 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-2.728 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2B5HO10 + O2 + H2O |
Band Gap0.985 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 209.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 221.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 156.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 199.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 245.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 266.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 66.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 332.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 266.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 245.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 295.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 133.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 332.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 66.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 332.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 66.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 332.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 295.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 221.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 313.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 295.8 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 266.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 66.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 332.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 261.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 295.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 245.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 133.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 156.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 169.3 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 295.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 266.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 245.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 209.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 295.8 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 332.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 332.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 209.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 197.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 133.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 133.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 332.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 261.4 |
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 |
---|---|---|---|
La3B5O12 (mp-779571) | 0.6376 | 0.067 | 3 |
Bi(BO2)3 (mp-556548) | 0.5658 | 0.000 | 3 |
La(BO2)3 (mp-561154) | 0.5808 | 0.016 | 3 |
Ce(BO2)3 (mp-558621) | 0.5975 | 0.000 | 3 |
Ce(BO2)3 (mp-555610) | 0.6491 | 0.039 | 3 |
Ba2Li(BO2)5 (mp-6075) | 0.5804 | 0.000 | 4 |
B5H2Pb2O11 (mp-707942) | 0.5069 | 0.047 | 4 |
Ca2SiB5O14 (mp-867937) | 0.6767 | 0.228 | 4 |
SrBeB2O5 (mp-1020654) | 0.6078 | 0.000 | 4 |
Sr3Ge2(B3O8)2 (mp-1020650) | 0.5034 | 0.000 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.5401 | 0.002 | 5 |
NaCaB5H8O13 (mp-705528) | 0.6863 | 0.010 | 5 |
GaGe5H6C4NO12 (mp-684743) | 0.7499 | 0.316 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv B H O |
Final Energy/Atom-7.2257 eV |
Corrected Energy-152.0715 eV
Uncorrected energy = -144.5145 eV
Composition-based energy adjustment (-0.687 eV/atom x 11.0 atoms) = -7.5570 eV
Corrected energy = -152.0715 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)