Final Magnetic Moment0.524 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-2.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + LiPO3 + LiCoPO4 + O2 |
Band Gap0.648 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> | 289.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 235.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 289.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 206.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 144.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 217.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 206.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 217.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 206.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 217.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 165.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 217.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 206.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 144.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 289.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 144.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 289.0 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 217.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 206.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 289.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 144.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 330.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 206.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 217.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 153.0 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 217.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 217.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 206.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 289.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 144.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 330.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 76.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 247.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 123.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 206.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 289.0 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 144.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 82.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 99.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 41.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 206.5 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 217.2 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.6392 | 0.019 | 3 |
MnSiO3 (mp-647680) | 0.6342 | 1.255 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6162 | 0.007 | 3 |
Mn4(PO4)3 (mp-540522) | 0.5744 | 0.035 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6172 | 0.007 | 3 |
Li3Fe3(PO4)4 (mp-31850) | 0.1467 | 0.022 | 4 |
Li3V3(PO4)4 (mp-32495) | 0.3429 | 0.050 | 4 |
Mg3Mn3(AsO4)4 (mvc-6446) | 0.3932 | 0.024 | 4 |
Li3V3(PO4)4 (mp-704636) | 0.3594 | 0.050 | 4 |
Li3Co3(PO4)4 (mp-585299) | 0.3124 | 0.127 | 4 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.6073 | 0.023 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5796 | 0.197 | 5 |
LiCoPO4F (mp-25487) | 0.6226 | 0.012 | 5 |
LiMnPO4F (mp-25552) | 0.5880 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.5911 | 0.071 | 5 |
Li2MnVP2(O4F)2 (mp-777226) | 0.6203 | 0.029 | 6 |
Li2MnVP2(O4F)2 (mp-777436) | 0.6115 | 0.150 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.6201 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-777194) | 0.6171 | 0.142 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.5936 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.4809 eV |
Corrected Energy-370.7237 eV
-370.7237 eV = -337.0065 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 11.2440 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)