Final Magnetic Moment1.998 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-2.792 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2TiO4 + MgTiO3 + MgWO4 + W |
Band Gap1.644 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 329.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 353.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 306.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 165.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 212.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 307.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 219.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 353.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 307.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 353.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 165.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 219.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 153.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 329.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 212.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 306.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 76.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 126.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 128.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 306.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 230.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 212.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 73.1 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 76.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 126.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 70.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 257.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 94.3 |
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 |
---|---|---|---|
LiFeF3 (mp-764358) | 0.1837 | 0.526 | 3 |
NiBiO3 (mp-998527) | 0.2160 | 0.011 | 3 |
TiNiO3 (mp-690546) | 0.2160 | 0.018 | 3 |
Ti5Fe11O24 (mp-861170) | 0.2267 | 0.537 | 3 |
Ti5Fe11O24 (mp-761697) | 0.2074 | 0.278 | 3 |
Li3Nb4FeO12 (mp-771984) | 0.2223 | 0.030 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2069 | 0.100 | 4 |
Mg2VWO6 (mvc-5881) | 0.1251 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.1632 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.2111 | 0.047 | 4 |
Fe2O3 (mp-777192) | 0.2704 | 0.732 | 2 |
V2O3 (mp-715514) | 0.3042 | 0.003 | 2 |
Rh2O3 (mp-613620) | 0.3149 | 0.024 | 2 |
Al2O3 (mp-776490) | 0.2832 | 0.048 | 2 |
V2O3 (mp-849288) | 0.2983 | 0.022 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3652 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4851 | 0.081 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5188 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4605 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.4726 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ti_pv W_pv O |
Final Energy/Atom-7.3089 eV |
Corrected Energy-81.6493 eV
Uncorrected energy = -73.0893 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -81.6493 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)