Final Magnetic Moment2.898 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-2.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + MnO2 + CO2 |
Band Gap1.099 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 223.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 351.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 223.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 351.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 223.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 182.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 106.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 223.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 223.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 255.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 140.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 63.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 222.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 255.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 223.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 222.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 287.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 273.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 273.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 191.5 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 136.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 170.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 255.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 223.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 351.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 255.4 |
Al (mp-134) | <1 1 0> | <1 1 1> | 140.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 191.5 |
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 |
---|---|---|---|
Li3V(SiO3)3 (mp-767592) | 0.6882 | 0.096 | 4 |
LiNi2P2O9 (mp-1013987) | 0.7281 | 0.142 | 4 |
MgSn3P3O13 (mvc-10263) | 0.6868 | 0.104 | 4 |
V2ZnP2O9 (mvc-10173) | 0.7190 | 0.049 | 4 |
LiMnPCO7 (mp-770248) | 0.1967 | 0.027 | 5 |
LiMnPCO7 (mp-770238) | 0.1706 | 0.028 | 5 |
LiMnPCO7 (mp-770237) | 0.1711 | 0.023 | 5 |
LiMnPCO7 (mp-770078) | 0.1693 | 0.028 | 5 |
LiMnPCO7 (mp-770233) | 0.2454 | 0.026 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P C O |
Final Energy/Atom-7.0821 eV |
Corrected Energy-337.9988 eV
-337.9988 eV = -311.6112 eV (uncorrected energy) - 19.6641 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)