Final Magnetic Moment1.002 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-2.359 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi11V8(PO4)12 + LiV(CO3)2 + V2O3 + Li3PO4 + C |
Band Gap2.420 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> | <1 0 1> | 217.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 250.8 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 106.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 253.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 253.4 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 328.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 197.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 328.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 126.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 167.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 209.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 316.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 253.4 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 212.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 250.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 65.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 126.7 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 137.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 190.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 328.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 316.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 316.7 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 262.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 316.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 253.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 197.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 65.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 83.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 108.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 328.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 126.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 316.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 250.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 262.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 328.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 190.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 253.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 250.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 167.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 209.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 316.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 253.4 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 328.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 316.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 167.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 209.8 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-972439) | 0.6912 | 0.040 | 3 |
Mn3(PO4)2 (mp-565657) | 0.6890 | 0.005 | 3 |
Na8TiO6 (mp-764647) | 0.7159 | 0.068 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.5877 | 0.091 | 4 |
Li3Si2BiO7 (mp-863427) | 0.6613 | 0.085 | 4 |
Li3MnSi2O7 (mp-780089) | 0.6908 | 0.189 | 4 |
Li3Cr(BO3)2 (mp-765262) | 0.6663 | 0.024 | 4 |
MgMnPO5 (mvc-3301) | 0.6836 | 0.050 | 4 |
Li3VPCO7 (mp-767854) | 0.1365 | 0.151 | 5 |
Li3VPCO7 (mp-767310) | 0.1762 | 0.080 | 5 |
Li3VPCO7 (mp-767865) | 0.1169 | 0.150 | 5 |
Li3VPCO7 (mp-767864) | 0.1338 | 0.148 | 5 |
Li3NiPCO7 (mp-25612) | 0.2936 | 0.037 | 5 |
Li12VCo3P4(CO7)4 (mp-767844) | 0.3496 | 0.049 | 6 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.3475 | 0.095 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.3360 | 0.039 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.3333 | 0.047 | 6 |
Li6VFeP2(CO7)2 (mp-767284) | 0.3550 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P C O |
Final Energy/Atom-6.7815 eV |
Corrected Energy-378.6741 eV
Uncorrected energy = -352.6381 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -378.6741 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)