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-2.506 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TeO4 + ZrO2 |
Band Gap2.876 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 0 1> | 309.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 357.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 309.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 232.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 166.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 333.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 214.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 357.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 221.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 95.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 221.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 309.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 259.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 71.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 166.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 214.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 23.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 73.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 77.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 127.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 1> | 129.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 166.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 357.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 221.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 286.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 309.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 309.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiReO3 (mp-8189) | 0.2417 | 0.075 | 3 |
Mn3TeO6 (mp-770690) | 0.2818 | 0.027 | 3 |
LiVF3 (mp-764698) | 0.2885 | 0.019 | 3 |
ZnGeO3 (mp-1020631) | 0.2844 | 0.107 | 3 |
LiOsO3 (mp-1078358) | 0.2434 | 0.000 | 3 |
Li2FeWO6 (mp-776913) | 0.2317 | 0.086 | 4 |
Li3Nb4ZnO12 (mp-756376) | 0.2504 | 0.038 | 4 |
TiZn2WO6 (mvc-5957) | 0.2428 | 0.064 | 4 |
Mn2FeWO6 (mp-1078277) | 0.2700 | 0.115 | 4 |
Zn2MoWO6 (mvc-6039) | 0.2720 | 0.027 | 4 |
Te2Ir (mp-569322) | 0.4434 | 0.012 | 2 |
Mn2O3 (mp-565203) | 0.4739 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.4832 | 0.007 | 2 |
Te2Ir (mp-1551) | 0.4236 | 0.006 | 2 |
Cu2O3 (mp-771359) | 0.4330 | 0.000 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.2302 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.2301 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2234 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.2246 | 0.056 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.3415 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zr_sv Te O |
Final Energy/Atom-6.6041 eV |
Corrected Energy-70.2550 eV
-70.2550 eV = -66.0413 eV (uncorrected energy) - 4.2137 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)