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-2.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnP2O7 |
Band Gap0.109 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 217.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 151.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 129.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 283.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 283.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 283.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 283.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 108.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 108.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 214.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 283.5 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 129.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 108.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 217.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 108.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 283.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 217.0 |
Si (mp-149) | <1 1 0> | <0 1 1> | 129.6 |
C (mp-48) | <0 0 1> | <1 1 -1> | 189.9 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 259.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 283.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 283.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 129.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 108.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 129.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 108.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 259.1 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 259.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 129.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 108.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 214.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 214.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 283.5 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 129.6 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 129.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 189.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 108.5 |
TiO2 (mp-390) | <1 1 0> | <0 1 -1> | 156.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 -1> | 156.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.0 |
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 |
---|---|---|---|
Co3P4O15 (mp-850473) | 0.6033 | 0.170 | 3 |
Co3(P2O7)2 (mp-767437) | 0.6170 | 0.112 | 3 |
CoTe2O7 (mvc-7611) | 0.5859 | 0.343 | 3 |
Sn3(AsO4)4 (mvc-6184) | 0.6149 | 0.182 | 3 |
Fe3(AsO4)4 (mvc-6284) | 0.5949 | 0.178 | 3 |
LiFeP2O7 (mp-782726) | 0.2356 | 0.083 | 4 |
LiFeP2O7 (mp-850165) | 0.2000 | 0.087 | 4 |
LiMnP2O7 (mp-849692) | 0.1541 | 0.065 | 4 |
LiFeP2O7 (mp-849550) | 0.2202 | 0.092 | 4 |
LiMnP2O7 (mp-777143) | 0.1938 | 0.067 | 4 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6002 | 0.118 | 5 |
Li2Cr2P4H3O16 (mp-763238) | 0.6450 | 0.056 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6325 | 0.046 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.6116 | 0.088 | 5 |
LiCoPO4F (mp-776411) | 0.6437 | 0.069 | 5 |
V3P2H12C3N2O15 (mp-735553) | 0.7445 | 0.360 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7258 | 0.709 | 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-7.0470 eV |
Corrected Energy-672.9112 eV
-672.9112 eV = -620.1362 eV (uncorrected energy) - 39.3282 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)