Final Magnetic Moment0.114 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-2.444 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density4.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TeO4 + TeO3 + Nb2O5 + ZrO2 |
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 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 23.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 71.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 119.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 359.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 359.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 287.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 335.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 287.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 119.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 215.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 287.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 167.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 359.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 287.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 215.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 167.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 359.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 143.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 359.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 167.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 215.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 143.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 311.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 359.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 359.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Mn2F7 (mp-763794) | 0.5612 | 0.437 | 3 |
Li2MnF6 (mp-766903) | 0.5267 | 0.158 | 3 |
Li3Nb4O12 (mp-706276) | 0.4963 | 0.067 | 3 |
Li11Nb12O36 (mp-676591) | 0.3038 | 0.036 | 3 |
Zn(BiO3)2 (mvc-1661) | 0.5152 | 0.094 | 3 |
Li3V4(OF3)3 (mp-777658) | 0.4531 | 0.103 | 4 |
Li3V4(OF3)3 (mp-779822) | 0.4521 | 0.089 | 4 |
Li3V4(OF3)3 (mp-779382) | 0.4171 | 0.258 | 4 |
Li3V4(OF3)3 (mp-777145) | 0.4751 | 0.099 | 4 |
LiNi(WO4)2 (mp-25603) | 0.5156 | 0.090 | 4 |
V5O9 (mp-714932) | 0.6908 | 0.017 | 2 |
V6O11 (mp-510127) | 0.6893 | 0.013 | 2 |
V7O13 (mp-556332) | 0.6828 | 0.038 | 2 |
V7O13 (mp-623373) | 0.6822 | 0.038 | 2 |
V5O9 (mp-704305) | 0.6911 | 0.008 | 2 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.2462 | 0.021 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.3280 | 0.018 | 5 |
LaTiZnCrO6 (mvc-9863) | 0.6911 | 0.123 | 5 |
LaZnCrMoO6 (mvc-9889) | 0.6923 | 0.495 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.6829 | 0.387 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zr_sv Nb_pv Te O |
Final Energy/Atom-6.6380 eV |
Corrected Energy-275.7359 eV
-275.7359 eV = -258.8810 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)