Final Magnetic Moment0.025 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-2.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2Te3O11 + Li2TeO4 + Li2Te2O5 + LiNb3O8 |
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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 297.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 297.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 243.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 135.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 81.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 198.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 27.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 55.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 81.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 297.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 243.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 287.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 239.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 264.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 216.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 263.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 135.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 351.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 239.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 189.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 135.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 27.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 71.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 239.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 66.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 157.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 81.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 135.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 143.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 189.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 54.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 330.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 263.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 297.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 216.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 225.7 |
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 |
---|---|---|---|
LiMnF3 (mp-765433) | 0.4235 | 0.029 | 3 |
LiFeO3 (mp-771612) | 0.4155 | 0.142 | 3 |
LiTeO3 (mp-755231) | 0.2864 | 0.063 | 3 |
LiSbO3 (mp-4995) | 0.3386 | 0.000 | 3 |
LiVF3 (mp-777894) | 0.3696 | 0.028 | 3 |
Li4Mn(TeO4)3 (mp-777779) | 0.2327 | 0.045 | 4 |
Li2TiTeO6 (mp-756117) | 0.2542 | 0.000 | 4 |
Li4Fe3TeO12 (mp-772725) | 0.2717 | 0.112 | 4 |
Li4Cr(WO4)3 (mp-776187) | 0.2423 | 0.180 | 4 |
Li4Nb(FeO4)3 (mp-774238) | 0.2240 | 0.139 | 4 |
Pb2O3 (mp-20078) | 0.5181 | 0.009 | 2 |
V3O5 (mp-542441) | 0.5063 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.4610 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.4556 | 0.009 | 2 |
Ti4O7 (mp-558097) | 0.5394 | 0.005 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.3849 | 0.051 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.3657 | 0.035 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.3653 | 0.076 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.4160 | 0.032 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.4169 | 0.104 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv Te O |
Final Energy/Atom-5.9159 eV |
Corrected Energy-126.7463 eV
-126.7463 eV = -118.3189 eV (uncorrected energy) - 8.4275 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)