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-2.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNb3O8 + Li2TeO4 |
Band Gap2.138 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 152.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 203.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 119.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 143.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 132.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 315.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 258.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 254.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 209.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.2 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 141.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 238.8 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 252.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 86.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 199.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 258.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 235.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 282.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 141.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 278.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 203.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 209.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 252.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 254.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 203.7 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 315.1 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 235.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 278.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 315.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 203.7 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 315.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 329.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 203.7 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 235.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 125.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 229.5 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 94.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 159.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 159.2 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 329.9 |
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 |
---|---|---|---|
Nb2(CoO3)3 (mvc-13231) | 0.4027 | 0.239 | 3 |
Mn3Nb2O9 (mvc-12227) | 0.3912 | 0.085 | 3 |
Li7Nb8O24 (mp-686041) | 0.3485 | 0.031 | 3 |
Li17Nb20O60 (mp-686160) | 0.3191 | 0.027 | 3 |
Li5Nb6O18 (mp-531722) | 0.3899 | 0.035 | 3 |
Li3V4(OF3)3 (mp-777658) | 0.4002 | 0.103 | 4 |
Li2Nb4ZnO12 (mp-759322) | 0.4039 | 0.023 | 4 |
Li3Nb3TeO12 (mp-754751) | 0.2250 | 0.018 | 4 |
Li3V4O7F5 (mp-765375) | 0.2943 | 0.094 | 4 |
Li3V4O7F5 (mp-778298) | 0.3974 | 0.094 | 4 |
V5O9 (mp-714932) | 0.3567 | 0.017 | 2 |
V6O11 (mp-510127) | 0.3390 | 0.013 | 2 |
V7O13 (mp-556332) | 0.3844 | 0.038 | 2 |
V7O13 (mp-623373) | 0.3848 | 0.038 | 2 |
V5O9 (mp-704305) | 0.3797 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.5138 | 0.163 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.4983 | 0.041 | 5 |
Li4NbFe(TeO6)2 (mp-776914) | 0.5168 | 0.030 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.2992 | 0.018 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.5086 | 3.405 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv Te O |
Final Energy/Atom-7.3337 eV |
Corrected Energy-147.7670 eV
-147.7670 eV = -139.3396 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)