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 OrderingAFM |
Formation Energy / Atom-2.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.381 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + Li3PO4 |
Band Gap3.598 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) | <1 1 0> | <1 1 0> | 243.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 253.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 190.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 286.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 286.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 286.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 286.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 242.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 290.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 214.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 253.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 317.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 286.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 161.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.3 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 118.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 217.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 242.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 242.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 217.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 286.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 242.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 243.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 253.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 126.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 242.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 217.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 317.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 286.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 286.5 |
C (mp-66) | <1 1 0> | <1 0 -1> | 108.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 143.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 286.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 243.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 214.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 286.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 317.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 317.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 190.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 161.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 317.2 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 242.2 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.4994 | 0.028 | 3 |
MgSiO3 (mp-3470) | 0.5894 | 0.006 | 3 |
MgSiO3 (mp-5834) | 0.5801 | 0.026 | 3 |
MgGeO3 (mp-4575) | 0.5617 | 0.046 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.5511 | 0.542 | 3 |
Li4Mn2(PO4)3 (mp-773944) | 0.4226 | 0.225 | 4 |
Li4Co2(PO4)3 (mp-773927) | 0.3911 | 0.077 | 4 |
Li4Fe2(PO4)3 (mp-773718) | 0.4337 | 0.189 | 4 |
Li4Ni2(PO4)3 (mp-773629) | 0.4240 | 0.114 | 4 |
Li4V2(PO4)3 (mp-777185) | 0.4206 | 0.040 | 4 |
MoO2 (mvc-6944) | 0.7491 | 0.281 | 2 |
Li8Mn3Cr(PO4)6 (mp-771381) | 0.4226 | 0.017 | 5 |
Li4MnV(PO4)3 (mp-770137) | 0.3970 | 0.026 | 5 |
Li8TiMn3(PO4)6 (mp-770121) | 0.4049 | 0.046 | 5 |
Li8Mn3V(PO4)6 (mp-770206) | 0.4284 | 0.255 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.4313 | 0.198 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.7076 | 0.173 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7032 | 0.080 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7036 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5980 | 0.008 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6171 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.4742 eV |
Corrected Energy-308.4425 eV
-308.4425 eV = -284.8642 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 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)