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-2.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density5.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg4Sb2O9 + Mg(CuO2)2 + Mg(SbO3)2 |
Band Gap0.247 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/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 147.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 120.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 198.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 280.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 205.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 235.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 117.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 200.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 80.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 147.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.3 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 295.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 298.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 264.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 149.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 347.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 235.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 205.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 248.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 150.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 324.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 200.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 102.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 205.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 264.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 203.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 205.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 298.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 320.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 323.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 248.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 264.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 62.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 120.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 68.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 147.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 51.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 311.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 205.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 205.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 200.5 |
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 |
---|---|---|---|
CaBiO3 (mvc-3850) | 0.5631 | 0.016 | 3 |
CaSbO3 (mvc-3975) | 0.5464 | 0.111 | 3 |
MgSbO3 (mvc-13644) | 0.5075 | 0.198 | 3 |
AlVO3 (mp-775792) | 0.5548 | 0.082 | 3 |
NiBiO3 (mp-25096) | 0.5636 | 0.032 | 3 |
Ca2TaAgO6 (mvc-4204) | 0.4213 | 0.052 | 4 |
Zn2CuSbO6 (mvc-3964) | 0.2950 | 0.119 | 4 |
Mg2MnSbO6 (mvc-15612) | 0.4222 | 0.077 | 4 |
Mg2TaSbO6 (mvc-15354) | 0.4444 | 0.217 | 4 |
Mg2AgSbO6 (mvc-14565) | 0.4102 | 0.107 | 4 |
Al2O3 (mp-642363) | 0.7029 | 0.280 | 2 |
LaMgFeWO6 (mvc-9002) | 0.4948 | 0.079 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.5152 | 0.220 | 5 |
LaMgTaFeO6 (mvc-9018) | 0.5025 | 0.082 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.5291 | 0.842 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.5346 | 0.793 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cu_pv Sb O |
Final Energy/Atom-5.7380 eV |
Corrected Energy-123.1867 eV
-123.1867 eV = -114.7593 eV (uncorrected energy) - 8.4275 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)