Final Magnetic Moment20.000 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-2.759 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Mn2SiO4 |
Band Gap2.346 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 329.2 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 221.4 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 186.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 295.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 143.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 287.0 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 279.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 329.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 274.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 329.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 329.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 287.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 274.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 143.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 1> | 196.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 215.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 155.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 274.6 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 1> | 196.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 231.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 215.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 215.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 274.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 295.3 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 274.6 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 117.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 274.3 |
BN (mp-984) | <1 1 0> | <1 -1 -1> | 234.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 274.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 274.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 274.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 221.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 164.6 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 208.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 219.4 |
MgO (mp-1265) | <1 0 0> | <1 -1 -1> | 234.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 287.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 215.2 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 0> | 279.0 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 0> | 279.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 274.3 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 208.5 |
C (mp-66) | <1 0 0> | <1 -1 0> | 279.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 71.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 329.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 219.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 219.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 215.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 155.2 |
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 |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.4930 | 0.091 | 3 |
NaPO3 (mp-864891) | 0.5303 | 0.002 | 3 |
NaAsO3 (mp-17868) | 0.4616 | 0.002 | 3 |
LiBeH3 (mp-570218) | 0.4979 | 0.000 | 3 |
LiBeH3 (mp-24817) | 0.4868 | 0.003 | 3 |
Li2V4Si4O13 (mp-767720) | 0.3478 | 0.016 | 4 |
Li2Fe4Si4O13 (mp-761705) | 0.2770 | 0.033 | 4 |
Li2Ca4Si4O13 (mp-556137) | 0.2659 | 0.005 | 4 |
Li2Si4Ni4O13 (mp-761723) | 0.2957 | 0.038 | 4 |
Li2V2Si4O11 (mp-761443) | 0.3723 | 0.013 | 4 |
Li3MnV(PO4)3 (mp-780675) | 0.6026 | 0.038 | 5 |
Li8TiMn3(PO4)6 (mp-770122) | 0.6287 | 0.035 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.6200 | 0.022 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.6119 | 0.082 | 5 |
Na2TiFe5(Si3O10)2 (mp-566861) | 0.5403 | 0.000 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.7238 | 0.083 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7326 | 0.081 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.4786 | 0.014 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.7088 | 0.513 | 6 |
Li3Al3P3H2O14F (mp-695635) | 0.7282 | 0.003 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5943 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.5691 eV |
Corrected Energy-379.8869 eV
-379.8869 eV = -348.1806 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 13.4468 eV (MP Advanced 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)