Final Magnetic Moment5.000 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-2.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + MnO + Li3PO4 + H2O |
Band Gap2.897 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) | <0 0 1> | <0 1 0> | 182.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 160.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 255.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 280.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 273.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 213.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 255.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 108.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 227.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 227.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 227.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 193.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 170.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 117.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 267.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 108.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.5 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 193.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 53.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 227.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 280.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 280.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 227.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 213.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 136.7 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 117.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 244.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 136.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 227.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 255.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 255.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 319.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 320.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 160.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 227.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 227.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 267.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 320.5 |
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 |
---|---|---|---|
Rb6Ti2O7 (mp-753548) | 0.6836 | 0.031 | 3 |
Rb6Co2O7 (mp-761364) | 0.7331 | 0.018 | 3 |
Sn4P2O9 (mp-766929) | 0.6484 | 0.088 | 3 |
Hg3(PO4)2 (mp-12199) | 0.7089 | 0.000 | 3 |
LiMn2PO6 (mp-849949) | 0.6987 | 0.103 | 4 |
Ag4S(NO)2 (mp-560947) | 0.7351 | 0.318 | 4 |
CdHg4(AsI2)2 (mp-570838) | 0.7376 | 0.000 | 4 |
LiVPH2O5 (mp-779915) | 0.7390 | 0.173 | 5 |
Li2FePHO5 (mp-851030) | 0.3429 | 0.215 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.4985 eV |
Corrected Energy-280.7094 eV
-280.7094 eV = -259.9402 eV (uncorrected energy) - 14.0458 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)