Final Magnetic Moment39.078 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-2.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo7(SbO6)2 + Y2SiO5 + CoO |
Band Gap1.547 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/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 311.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 266.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 207.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 311.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 259.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 259.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 155.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 259.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 311.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 311.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 311.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 311.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 259.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 155.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 259.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 311.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 266.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 207.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 133.0 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 259.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 259.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 311.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 266.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 259.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 311.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 311.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 266.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 133.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 266.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 311.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 259.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 207.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 207.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 259.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 311.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 259.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 133.0 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 259.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 259.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 259.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 311.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 259.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 259.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 207.4 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 311.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 259.2 |
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 |
---|---|---|---|
GaFeO3 (mp-868578) | 0.5811 | 0.037 | 3 |
Ga7(Fe3O8)3 (mp-767269) | 0.5738 | 0.040 | 3 |
Zn3In2O6 (mp-863430) | 0.6017 | 0.036 | 3 |
AlFeO3 (mvc-16243) | 0.6036 | 0.044 | 3 |
GaFeO3 (mp-649086) | 0.6007 | 0.524 | 3 |
Li3CrSi2O7 (mp-762312) | 0.5347 | 0.132 | 4 |
Li3MnSi2O7 (mp-780089) | 0.5722 | 0.189 | 4 |
Li3VSi2O7 (mp-767270) | 0.4974 | 0.046 | 4 |
Li3FeSi2O7 (mp-762570) | 0.4891 | 0.207 | 4 |
Li2V5NiO12 (mp-776323) | 0.5772 | 0.067 | 4 |
Sc2O3 (mp-775837) | 0.6762 | 0.082 | 2 |
Mn2O3 (mp-771717) | 0.6507 | 0.088 | 2 |
Fe2O3 (mp-628327) | 0.6847 | 0.749 | 2 |
Al2O3 (mp-2254) | 0.6116 | 0.017 | 2 |
Fe2O3 (mp-715516) | 0.6201 | 0.749 | 2 |
Al4Cu13Si2(SbO14)2 (mvc-9133) | 0.4474 | 0.111 | 5 |
Y4Cu13Si2(SbO14)2 (mvc-9372) | 0.4418 | 0.193 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.4366 | 0.079 | 5 |
Y4Si2Ni13(SbO14)2 (mvc-9535) | 0.3038 | 0.214 | 5 |
Y4Fe13Si2(SbO14)2 (mvc-9713) | 0.3883 | 0.656 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Y_sv Co Si Sb O |
Final Energy/Atom-6.8781 eV |
Corrected Energy-381.0527 eV
-381.0527 eV = -337.0266 eV (uncorrected energy) - 24.3620 eV (MP Advanced Correction) - 19.6641 eV (MP Anion 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)