Final Magnetic Moment9.810 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.635 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5Cr3(PO4)4 + Nb3Cr(PO4)6 + NbPO5 + CrP + Li3PO4 |
Band Gap0.265 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 328.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 305.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 77.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 250.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 152.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 229.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 200.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 264.9 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 215.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 263.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 309.6 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 232.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 229.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 132.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 229.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 213.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 266.9 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 -1> | 250.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 206.1 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 253.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 331.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 229.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 331.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 229.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 305.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 264.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 305.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 232.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 232.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 328.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 206.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 264.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 274.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 206.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 133.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 233.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 213.8 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 125.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 264.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 154.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 311.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 155.5 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 232.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 206.1 |
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) | 0.5295 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4764 | 0.018 | 3 |
LiV2O5 (mp-777667) | 0.6009 | 0.000 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5120 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5762 | 0.021 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2963 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.2972 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.3061 | 0.118 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.2791 | 0.098 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2999 | 0.091 | 4 |
Li6Fe3Sb(PO4)6 (mp-762448) | 0.1830 | 3.425 | 5 |
Li6MnCr3(PO4)6 (mp-767775) | 0.1913 | 0.040 | 5 |
Li6TiFe3(PO4)6 (mp-761955) | 0.1688 | 0.046 | 5 |
Li6MnV3(PO4)6 (mp-763723) | 0.1820 | 0.164 | 5 |
Li6Fe3Sn(PO4)6 (mp-778734) | 0.1609 | 0.184 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2490 | 3.892 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2313 | 3.909 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2653 | 0.122 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2585 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2284 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Cr_pv P O |
Final Energy/Atom-7.1059 eV |
Corrected Energy-306.7202 eV
Uncorrected energy = -284.2352 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 3.0 atoms) = -5.9970 eV
Corrected energy = -306.7202 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)