Final Magnetic Moment12.989 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-2.403 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + Li4P2O7 + LiCoPO4 + O2 |
Band Gap0.831 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 222.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 319.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 200.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 297.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 191.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 224.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 148.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 319.0 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 200.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 222.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 74.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 222.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 297.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 243.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 200.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 200.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 297.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 255.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 200.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 222.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 297.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 319.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 192.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 207.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 255.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 266.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 200.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 266.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 297.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 200.0 |
Al (mp-134) | <1 0 0> | <1 -1 -1> | 243.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 255.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 200.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 297.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 200.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 297.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 -1> | 207.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 121.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 200.0 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.5171 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4264 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5358 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5427 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5500 | 0.007 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2517 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.2624 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2582 | 0.118 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.2667 | 0.216 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2349 | 0.091 | 4 |
Li6Cr3P6WO24 (mp-762458) | 0.1561 | 0.060 | 5 |
Li6Fe3Ni(PO4)6 (mp-771187) | 0.1645 | 0.229 | 5 |
Li6Fe3Cu(PO4)6 (mp-769476) | 0.1475 | 0.045 | 5 |
Li6FeCo3(PO4)6 (mp-771373) | 0.1670 | 0.053 | 5 |
Li6Fe3Co(PO4)6 (mp-761442) | 0.1575 | 0.049 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2930 | 3.892 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2672 | 3.909 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.2800 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2523 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2844 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Co P O |
Final Energy/Atom-6.6324 eV |
Corrected Energy-288.6959 eV
Uncorrected energy = -265.2949 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -288.6959 eV
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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)