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-3.377 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3O5 |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 205.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 254.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 294.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 233.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 147.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 294.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 254.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 203.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 110.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 68.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 110.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 254.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 221.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 110.3 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 203.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 254.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 254.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 110.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 147.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 155.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 73.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 330.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 257.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 147.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 258.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 110.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 257.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 254.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 203.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 221.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 73.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 147.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 110.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 330.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 257.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 203.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 110.3 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 152.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 254.4 |
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 |
---|---|---|---|
TiGa2O5 (mp-752733) | 0.3016 | 0.077 | 3 |
Al2CrO5 (mp-773505) | 0.2602 | 0.033 | 3 |
CrFe2O5 (mp-769927) | 0.2818 | 0.802 | 3 |
LiV2F5 (mp-765873) | 0.2946 | 0.303 | 3 |
TiFe2O5 (mp-19255) | 0.2524 | 0.638 | 3 |
LiFe2O2F3 (mp-780553) | 0.3765 | 0.707 | 4 |
Li2Fe2OF6 (mp-777626) | 0.3605 | 0.474 | 4 |
Ta2TiZn2O8 (mvc-2345) | 0.3990 | 0.159 | 4 |
TiNb2Zn2O8 (mvc-3345) | 0.3668 | 0.120 | 4 |
LiV2O2F3 (mp-765244) | 0.4054 | 0.215 | 4 |
V3O5 (mp-714914) | 0.2815 | 0.004 | 2 |
V3O5 (mp-714911) | 0.2631 | 0.003 | 2 |
V3O5 (mp-622497) | 0.2676 | 0.004 | 2 |
V3O5 (mp-542441) | 0.2208 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.2817 | 0.007 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.4044 | 0.036 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.4377 | 0.067 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4013 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.4404 | 0.048 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.4297 | 3.405 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.9911 eV |
Corrected Energy-150.7275 eV
Uncorrected energy = -143.8575 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -150.7275 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)