Final Magnetic Moment0.063 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-1.979 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.771 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + MnS2 + MgO + Y2O3 |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 283.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 298.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 188.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 220.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 125.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 173.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 264.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 314.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 298.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 377.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 250.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 346.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 125.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 283.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 220.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 298.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 90.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 346.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 251.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 377.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 157.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 47.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 141.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 235.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 235.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 204.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 204.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.1 |
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 |
---|---|---|---|
LiY2Ti2S2O5 (mp-644527) | 0.4843 | 0.047 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Y_sv Mg_pv Mn_pv S O |
Final Energy/Atom-6.7844 eV |
Corrected Energy-89.6129 eV
-89.6129 eV = -81.4129 eV (uncorrected energy) - 4.8384 eV (MP Anion Correction) - 3.3617 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)