Final Magnetic Moment12.998 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-2.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnP2O7 + MnO2 + O2 |
Band Gap0.350 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 144.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 215.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 243.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 287.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 287.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 102.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 287.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 144.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 121.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 287.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 248.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 215.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 98.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 287.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 203.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 287.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 215.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 243.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 121.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 287.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 98.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 203.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 287.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 196.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 140.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 294.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 102.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 98.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 72.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 287.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 215.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 196.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 287.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 287.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 144.0 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 121.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 72.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 72.0 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.4001 | 0.029 | 3 |
FeSiO3 (mp-630331) | 0.5311 | 0.014 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5078 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5192 | 0.007 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.5417 | 0.028 | 3 |
Li3Cr4(PO4)6 (mp-768047) | 0.1288 | 0.040 | 4 |
Li2Mn2(PO4)3 (mp-774345) | 0.3617 | 0.024 | 4 |
LiMn2(PO4)3 (mp-32004) | 0.3585 | 0.015 | 4 |
Li3Mn4(PO4)6 (mp-767970) | 0.3126 | 0.016 | 4 |
Li3Co2(PO4)3 (mp-585382) | 0.3606 | 0.084 | 4 |
Li2MgCr3(SO4)6 (mp-774307) | 0.3673 | 0.269 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.3960 | 0.031 | 5 |
Li6MnV3(PO4)6 (mp-778914) | 0.3503 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.3795 | 0.038 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.3628 | 0.022 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5297 | 0.009 | 6 |
Li2MnVP2(O4F)2 (mp-777226) | 0.5302 | 0.028 | 6 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.5312 | 0.099 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4460 | 0.330 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.5273 | 0.024 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6576 | 0.002 | 7 |
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-7.0214 eV |
Corrected Energy-566.7367 eV
-566.7367 eV = -519.5800 eV (uncorrected energy) - 33.7099 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)