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-3.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrCoF5 + LiF |
Band Gap2.199 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 278.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 332.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 284.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 278.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 292.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 274.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 274.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 189.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 237.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 237.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 237.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 209.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 274.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 274.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 278.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 292.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 214.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 274.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 237.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 214.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 278.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 237.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 214.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 278.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 333.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 332.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 166.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 219.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 274.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 202.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 219.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 189.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 214.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 278.2 |
Al (mp-134) | <1 0 0> | <1 1 0> | 214.2 |
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 |
---|---|---|---|
ZrBiO4 (mp-752685) | 0.4726 | 0.027 | 3 |
BaCa2I6 (mp-773900) | 0.5683 | 0.072 | 3 |
HfBiO4 (mp-756683) | 0.4799 | 0.020 | 3 |
ZrSiO4 (mp-1020588) | 0.5336 | 0.182 | 3 |
ThTi2O6 (mp-4733) | 0.3492 | 0.016 | 3 |
SrLiFeF6 (mp-567062) | 0.1262 | 0.000 | 4 |
SrLiAlF6 (mp-6591) | 0.5945 | 0.000 | 4 |
YBi(WO4)2 (mvc-679) | 0.6094 | 0.003 | 4 |
YSn(WO4)2 (mvc-705) | 0.5571 | 0.065 | 4 |
SrLiCoF6 (mp-567464) | 0.3125 | 0.029 | 4 |
SbO2 (mvc-2949) | 0.6747 | 0.272 | 2 |
BiO2 (mvc-5760) | 0.7073 | 0.079 | 2 |
Ti7Cl16 (mp-540671) | 0.7005 | 0.000 | 2 |
Ti7Br16 (mp-540672) | 0.7025 | 0.000 | 2 |
BiO2 (mvc-9397) | 0.7042 | 0.177 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Sr_sv Li_sv Co F |
Final Energy/Atom-5.0307 eV |
Corrected Energy-198.7436 eV
Uncorrected energy = -181.1036 eV
Composition-based energy adjustment (-0.462 eV/atom x 24.0 atoms) = -11.0880 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -198.7436 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)