Final Magnetic Moment2.822 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-3.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + Ti3O5 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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) | <1 0 0> | <0 1 1> | 287.3 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 233.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 228.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 342.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 266.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 228.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 190.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 86.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 266.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 266.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 266.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 166.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 249.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 304.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.2 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 260.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 111.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 287.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 114.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 229.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 304.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 111.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 114.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 223.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 191.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 266.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.2 |
BN (mp-984) | <1 1 0> | <1 -1 1> | 233.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 229.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 190.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 249.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 114.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.1 |
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 |
---|---|---|---|
Ta2TiZn2O8 (mvc-2345) | 0.3894 | 0.143 | 4 |
Ta2Zn2FeO8 (mvc-2645) | 0.4348 | 0.023 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.4303 | 0.108 | 4 |
Ta2Zn2WO8 (mvc-2829) | 0.4178 | 0.158 | 4 |
Mg2Ta2TiO8 (mvc-2355) | 0.4166 | 0.084 | 4 |
Ti7O13 (mp-556724) | 0.1288 | 0.012 | 2 |
Ti8O15 (mp-565700) | 0.1783 | 0.015 | 2 |
Ti5O9 (mp-748) | 0.2289 | 0.008 | 2 |
V7O13 (mp-556332) | 0.2378 | 0.017 | 2 |
V9O17 (mp-716723) | 0.2078 | 0.026 | 2 |
Gd2HfO5 (mp-755251) | 0.4828 | 0.028 | 3 |
Y2HfO5 (mp-753917) | 0.4857 | 0.028 | 3 |
Na4CrO3 (mp-849604) | 0.4770 | 0.105 | 3 |
Li3AlF6 (mp-556020) | 0.5029 | 0.005 | 3 |
V6O7F5 (mp-781614) | 0.4770 | 0.035 | 3 |
Li4VCr(WO6)2 (mp-761696) | 0.5489 | 0.059 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.4788 | 0.156 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.5643 | 0.043 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.5733 | 0.032 | 5 |
Li4NbFe(TeO6)2 (mp-776914) | 0.5697 | 0.026 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: O Ti_pv |
Final Energy/Atom-8.9669 eV |
Corrected Energy-490.1575 eV
-490.1575 eV = -466.2797 eV (uncorrected energy) - 23.8779 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)