Final Magnetic Moment1.996 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-3.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3O5 + Mg3Ti9O20 |
Band Gap0.000 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 |
sign indicates spin ↑ ↓
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) | <1 0 0> | <0 0 1> | 212.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 318.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 308.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 280.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 250.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 265.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 308.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 280.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 212.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 265.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 265.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 243.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 115.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 265.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 125.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 212.1 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 115.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 280.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 308.6 |
SiC (mp-7631) | <0 0 1> | <1 1 -1> | 256.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 224.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 308.6 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 159.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 159.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 280.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 159.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 265.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 108.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.1 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 280.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 336.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 280.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 212.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 336.3 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 280.2 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 280.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 265.1 |
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 |
---|---|---|---|
MgTi11O20 (mp-766100) | 0.1715 | 0.009 | 3 |
Mg5Ti13O30 (mp-759796) | 0.1613 | 0.001 | 3 |
MgTi5O10 (mp-766437) | 0.1145 | 0.002 | 3 |
MgTi14O25 (mp-774738) | 0.1625 | 0.009 | 3 |
Mg3Ti9O20 (mp-762447) | 0.1385 | 0.000 | 3 |
LiMn2O2F3 (mp-763878) | 0.3816 | 0.054 | 4 |
LiV2O2F3 (mp-765853) | 0.3513 | 0.060 | 4 |
LiV2O2F3 (mp-765822) | 0.3063 | 0.052 | 4 |
LiFe2O2F3 (mp-774121) | 0.3307 | 0.061 | 4 |
ZnCuBiO5 (mvc-8909) | 0.3988 | 0.129 | 4 |
Ti3O5 (mp-8057) | 0.3085 | 0.008 | 2 |
Ta3N5 (mp-27488) | 0.3432 | 0.000 | 2 |
Nb3N5 (mp-754556) | 0.3938 | 0.017 | 2 |
Ti3O5 (mp-556480) | 0.3458 | 0.010 | 2 |
Ti4O7 (mp-12205) | 0.5460 | 0.006 | 2 |
Li4NbFe(WO6)2 (mp-850102) | 0.5554 | 0.022 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.5227 | 0.034 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.5837 | 0.032 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.5730 | 0.056 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5595 | 0.091 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv O |
Final Energy/Atom-8.5160 eV |
Corrected Energy-429.8357 eV
-429.8357 eV = -408.7670 eV (uncorrected energy) - 21.0687 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)