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 OrderingNon-magnetic |
Formation Energy / Atom-2.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrTe3O8 + ZrO2 + Li2TeO4 + LiNbO3 |
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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 146.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 -1> | 239.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 239.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 155.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 206.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 88.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 239.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 143.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 267.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 133.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 205.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 120.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 201.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 161.1 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 239.5 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 143.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 264.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 143.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 51.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 212.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 335.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 258.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 256.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.0 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 320.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 206.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 88.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 322.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 206.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 340.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 255.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 206.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 127.6 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 320.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 206.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 322.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 206.6 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 335.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 293.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 161.1 |
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 |
---|---|---|---|
Zn2MoWO6 (mvc-6039) | 0.2021 | 0.122 | 4 |
Li4Sb(TeO4)3 (mp-753363) | 0.1581 | 0.097 | 4 |
Li4Nb(TeO4)3 (mp-759998) | 0.2360 | 0.086 | 4 |
Li2CrWO6 (mp-774149) | 0.2363 | 0.073 | 4 |
Li2FeWO6 (mp-776913) | 0.2404 | 0.080 | 4 |
SbO2 (mvc-9477) | 0.5554 | 0.099 | 2 |
Pb3O4 (mp-21452) | 0.5178 | 0.000 | 2 |
Pb3O4 (mp-22633) | 0.5063 | 0.000 | 2 |
CrTe3 (mp-540922) | 0.5266 | 0.013 | 2 |
Pb2O3 (mp-20078) | 0.4082 | 0.009 | 2 |
ZnSiO3 (mp-1020623) | 0.3957 | 0.148 | 3 |
ZnGeO3 (mp-1020631) | 0.3640 | 0.107 | 3 |
LiVF3 (mp-764698) | 0.3963 | 0.019 | 3 |
CuAsO3 (mp-776320) | 0.3977 | 0.082 | 3 |
LiReO3 (mp-8189) | 0.3852 | 0.077 | 3 |
Li4TiMn(WO6)2 (mp-770980) | 0.2935 | 0.037 | 5 |
Li4MnSn(WO6)2 (mp-775961) | 0.2707 | 0.055 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.2648 | 0.068 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.2826 | 0.059 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2459 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zr_sv Nb_pv Te O |
Final Energy/Atom-6.5600 eV |
Corrected Energy-139.6274 eV
-139.6274 eV = -131.1999 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)