Final Magnetic Moment4.003 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-2.613 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + Li3PO4 |
Band Gap1.210 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 1> | <1 0 -1> | 296.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 94.2 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 201.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 177.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 213.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 251.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 177.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 213.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 345.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 177.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 175.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 177.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 251.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 175.5 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 201.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 285.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 269.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 233.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 296.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 59.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 263.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 282.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 177.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 157.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 296.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 236.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 251.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 59.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 188.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 285.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 125.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 233.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 307.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 213.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 177.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 177.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 157.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 282.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 351.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 177.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 311.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 351.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 282.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 155.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 236.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 345.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 285.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 323.8 |
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 |
---|---|---|---|
Fe4P2O9 (mp-637226) | 0.5499 | 0.012 | 3 |
Mn4P2O9 (mp-770499) | 0.5677 | 0.013 | 3 |
Ca2SiO4 (mp-758006) | 0.5596 | 0.058 | 3 |
Ni4P2O9 (mp-771899) | 0.5838 | 0.036 | 3 |
Na3FeO3 (mp-566513) | 0.5449 | 0.003 | 3 |
Li2FePO5 (mp-861176) | 0.4299 | 0.089 | 4 |
Li3V(PO4)2 (mp-540311) | 0.3974 | 0.030 | 4 |
Li3Fe(PO4)2 (mp-540396) | 0.4036 | 0.036 | 4 |
Li3Mn(PO4)2 (mp-31972) | 0.4472 | 0.022 | 4 |
Li3Mn(PO4)2 (mp-705370) | 0.4008 | 0.022 | 4 |
Li2CrPO4F (mp-770894) | 0.5485 | 0.007 | 5 |
Li5CrP2(O4F)2 (mp-770679) | 0.5493 | 0.044 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.5775 | 0.085 | 5 |
Li5VP2(O4F)2 (mp-762793) | 0.5796 | 0.052 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.5706 | 0.026 | 5 |
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-6.7479 eV |
Corrected Energy-203.5392 eV
-203.5392 eV = -188.9408 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3617 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)