Final Magnetic Moment3.007 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-2.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2SiO4 + Mg2SiO4 + SiO2 |
Band Gap2.955 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 291.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 238.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 238.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 108.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 194.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 238.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 333.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 166.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 238.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 238.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 190.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 285.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 333.3 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 216.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 142.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 333.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 285.7 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 291.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 238.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 166.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 333.3 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 108.2 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 108.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 333.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 95.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 238.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 166.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 333.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 173.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 333.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 333.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 285.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 291.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 333.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 333.3 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.2725 | 0.038 | 3 |
CoSiO3 (mp-699575) | 0.2636 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.2423 | 0.026 | 3 |
MgSiO3 (mp-1020124) | 0.2379 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.2680 | 0.039 | 3 |
MgFe(SiO3)2 (mvc-14507) | 0.1082 | 0.182 | 4 |
ZnCo(SiO3)2 (mvc-6879) | 0.1182 | 0.149 | 4 |
ZnCr(SiO3)2 (mvc-6877) | 0.1102 | 0.095 | 4 |
ZnFe(SiO3)2 (mvc-6883) | 0.1186 | 0.051 | 4 |
MgSi2NiO6 (mvc-6885) | 0.0782 | 0.086 | 4 |
FeO2 (mvc-11999) | 0.7417 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6650 | 0.351 | 2 |
VO2 (mp-777469) | 0.6442 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6383 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5802 | 0.387 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.4241 | 0.011 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4811 | 0.145 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4533 | 0.064 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4802 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4533 | 0.064 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6825 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6350 | 0.003 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6720 | 0.026 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5920 | 0.041 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6683 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5986 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Mg_pv Co Si O |
Final Energy/Atom-7.1889 eV |
Corrected Energy-621.1888 eV
Uncorrected energy = -575.1088 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -621.1888 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)