Final Magnetic Moment0.998 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-2.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.311 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + Mg2Al4Si5O18 + Fe2O3 + SiO2 |
Band Gap2.424 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 [4] |
HallP 2yb |
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) | <0 0 1> | <0 0 1> | 367.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 147.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 342.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 196.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 171.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 136.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 197.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 224.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 269.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 220.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 269.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 342.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 205.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 136.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 283.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 269.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 136.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 197.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 136.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 203.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 367.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 205.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 218.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 212.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 203.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 205.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 318.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 141.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 212.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 245.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 220.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 273.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 149.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 318.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 196.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 218.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 269.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 212.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 147.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 269.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 269.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 269.5 |
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 |
---|---|---|---|
CaWO3 (mvc-3996) | 0.2643 | 0.123 | 3 |
Ca3W2O7 (mvc-3726) | 0.2608 | 0.150 | 3 |
CaMoO3 (mp-607467) | 0.2130 | 0.038 | 3 |
Ca3Sn2O7 (mvc-14201) | 0.2580 | 0.029 | 3 |
NaCuF3 (mp-505085) | 0.2662 | 0.019 | 3 |
Ca4Zr3TaO12 (mp-756837) | 0.2313 | 0.033 | 4 |
HoMgCr2O6 (mvc-10197) | 0.2332 | 0.098 | 4 |
HoV2ZnO6 (mvc-10231) | 0.2487 | 0.169 | 4 |
HoZnCr2O6 (mvc-10225) | 0.2180 | 0.123 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.2432 | 0.099 | 4 |
Pb3O4 (mp-636813) | 0.6910 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7407 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.7250 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6842 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6847 | 0.009 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.1605 | 0.225 | 5 |
LaMgFeMoO6 (mvc-9019) | 0.2732 | 0.285 | 5 |
LaMgCrWO6 (mvc-9857) | 0.2463 | 0.527 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2272 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2568 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Mg_pv Al Fe_pv Si O |
Final Energy/Atom-6.8740 eV |
Corrected Energy-295.9581 eV
Uncorrected energy = -274.9581 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -295.9581 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)