Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.070 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2WO4 + Cr2TeO6 + Li2CrO4 + Li2TeO4 |
Band Gap0.639 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 245.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 300.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.4 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 47.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 124.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.3 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 191.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 300.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 315.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 315.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 135.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 239.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 81.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 275.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 113.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 188.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 45.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 113.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 143.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 300.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 309.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 315.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 225.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 135.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 179.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 225.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 270.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 135.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 299.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 300.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 188.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 272.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 150.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 217.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 90.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 136.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 270.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 113.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 263.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 188.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 354.8 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 239.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 239.4 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 275.9 |
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 |
---|---|---|---|
LiReO3 (mp-8189) | 0.2076 | 0.075 | 3 |
LiVF3 (mp-764698) | 0.3051 | 0.019 | 3 |
ZnGeO3 (mp-1020631) | 0.2240 | 0.107 | 3 |
ZnSnO3 (mp-13334) | 0.3496 | 0.041 | 3 |
LiOsO3 (mp-1078358) | 0.2505 | 0.000 | 3 |
Li2ZrTeO6 (mp-6782) | 0.2234 | 0.012 | 4 |
Li2FeWO6 (mp-776913) | 0.1326 | 0.086 | 4 |
Li2CrWO6 (mp-774149) | 0.2089 | 0.070 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.2144 | 0.064 | 4 |
Li2MnWO6 (mp-776740) | 0.1980 | 0.052 | 4 |
Te2Ir (mp-569322) | 0.4097 | 0.012 | 2 |
Mn2O3 (mp-565203) | 0.4406 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.4642 | 0.007 | 2 |
Te2Ir (mp-1551) | 0.3953 | 0.006 | 2 |
Cu2O3 (mp-771359) | 0.4183 | 0.000 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.2793 | 0.050 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.2665 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.1725 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.0980 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.2272 | 0.031 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Te W_pv O |
Final Energy/Atom-6.3512 eV |
Corrected Energy-143.7040 eV
Uncorrected energy = -127.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -143.7040 eV
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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)