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-2.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.141 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8SnO6 + Li2SnO3 + Li3PO4 |
Band Gap3.392 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 MauguinP42mc [105] |
HallP 4c 2 |
Point Group4mm |
Crystal Systemtetragonal |
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) | <1 0 0> | <1 0 1> | 278.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 153.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 109.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 232.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 232.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 204.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 232.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 109.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 109.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 255.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 218.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 255.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 255.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 92.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 154.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 255.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 232.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 92.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 255.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 204.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 218.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 153.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 153.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 306.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 278.1 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 232.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 255.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 255.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 109.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 255.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 255.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 278.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 255.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 255.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 102.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 232.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 232.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 255.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 120.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 232.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 255.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 204.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 309.5 |
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 |
---|---|---|---|
Li10Ge(PS6)2 (mp-696128) | 0.3896 | 0.030 | 4 |
Li10Ge(PO6)2 (mp-696130) | 0.2651 | 0.111 | 4 |
Li10Si(PO6)2 (mp-696125) | 0.3340 | 0.107 | 4 |
Li10Si(PS6)2 (mp-696129) | 0.3895 | 0.011 | 4 |
Li10Si(PSe6)2 (mp-706277) | 0.3995 | 0.011 | 4 |
Mn2O3 (mp-779818) | 0.7117 | 0.070 | 2 |
Fe21O32 (mp-698578) | 0.7456 | 0.716 | 2 |
Fe5O8 (mp-543082) | 0.6397 | 0.440 | 2 |
Ga2O3 (mp-886) | 0.7340 | 0.000 | 2 |
Cr3BO6 (mp-24912) | 0.5212 | 0.018 | 3 |
V3BO6 (mp-770370) | 0.5376 | 0.007 | 3 |
Li2Mn3F8 (mp-774361) | 0.5537 | 0.028 | 3 |
LiFeF3 (mp-776766) | 0.5561 | 0.048 | 3 |
LiMnF3 (mp-777932) | 0.5381 | 0.046 | 3 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.5946 | 0.023 | 5 |
Li2CrSn(PO4)2 (mp-761289) | 0.6261 | 0.064 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.6138 | 0.022 | 5 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.5952 | 0.032 | 5 |
Li20Si3P3S23Cl (mp-1040451) | 0.4643 | 0.021 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7169 | 0.010 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points3 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-5.8076 eV |
Corrected Energy-307.2349 eV
-307.2349 eV = -290.3800 eV (uncorrected energy) - 16.8550 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)