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-2.732 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.197 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(SbO2)2 + SiO2 + Mg2SiO4 |
Band Gap1.994 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/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 234.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 117.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 173.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 260.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 117.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 260.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 260.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 141.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 260.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 234.7 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 234.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 260.4 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 234.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 141.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 141.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 234.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 260.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 141.5 |
C (mp-48) | <1 1 1> | <1 0 -1> | 234.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 260.4 |
InSb (mp-20012) | <1 1 1> | <1 0 -1> | 234.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 141.5 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 260.4 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 173.6 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 234.7 |
WS2 (mp-224) | <1 1 1> | <1 0 -1> | 234.7 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 141.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 86.8 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 234.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 234.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 234.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 260.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 260.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 86.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 141.5 |
Ge (mp-32) | <1 1 1> | <1 0 -1> | 117.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 260.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 86.8 |
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 |
---|---|---|---|
Co3P3O11 (mp-31610) | 0.5707 | 0.169 | 3 |
Fe3P3O11 (mp-540050) | 0.5697 | 0.356 | 3 |
Mn3Si3O10 (mp-861566) | 0.5998 | 0.072 | 3 |
Co3P3O11 (mp-585210) | 0.5698 | 0.169 | 3 |
Fe3P3O11 (mp-705032) | 0.5741 | 0.356 | 3 |
Mg3Si4(MoO7)2 (mvc-5195) | 0.4323 | 0.224 | 4 |
Mn2Zn3(Si2O7)2 (mvc-4937) | 0.4427 | 0.089 | 4 |
Zn3Si4(SbO7)2 (mvc-4472) | 0.1743 | 0.174 | 4 |
Zn3Si4(BiO7)2 (mvc-4404) | 0.4540 | 0.162 | 4 |
Mg3Si4(BiO7)2 (mvc-4272) | 0.3850 | 0.194 | 4 |
Li2MnV(P2O7)2 (mp-779885) | 0.5872 | 0.181 | 5 |
Li2MnV(P2O7)2 (mp-850939) | 0.5809 | 0.013 | 5 |
Li2MnV(P2O7)2 (mp-764603) | 0.5847 | 0.097 | 5 |
Li2Cr3P4(HO4)4 (mp-774386) | 0.5489 | 0.030 | 5 |
Li2MnV(P2O7)2 (mp-774309) | 0.5891 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si Sb O |
Final Energy/Atom-6.8275 eV |
Corrected Energy-333.7287 eV
-333.7287 eV = -314.0646 eV (uncorrected energy) - 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)